Tag: M.W=100-150

Marcinkowski, Michal published the artcileEffect of posttranslational modifications on the structure and activity of FTO demethylase, Formula: C5H6N2O2, the publication is International Journal of Molecular Sciences (2021), 22(9), 4512, database is CAplus and MEDLINE.

The FTO protein is involved in a wide range of physiol. processes, including adipogenesis and osteogenesis. This two-domain protein belongs to the AlkB family of 2-oxoglutarate (2-OG)- and Fe(II)-dependent dioxygenases, displaying N6-methyladenosine (N6-meA) demethylase activity. The aim of the study was to characterize the relationships between the structure and activity of FTO. The effect of cofactors (Fe²⁺/Mn²⁺ and 2-OG), Ca²⁺ that do not bind at the catalytic site, and protein concentration on FTO properties expressed in either E. coli (ECFTO) or baculovirus (BESFTO) system were determined using biophys. methods (DSF, MST, SAXS) and biochem. techniques (size-exclusion chromatog., enzymic assay). We found that BESFTO carries three phosphoserines (S184, S256, S260), while there were no such modifications in ECFTO. The S256D mutation mimicking the S256 phosphorylation moderately decreased FTO catalytic activity. In the presence of Ca²⁺, a slight stabilization of the FTO structure was observed, accompanied by a decrease in catalytic activity. Size exclusion chromatog. and MST data confirmed the ability of FTO from both expression systems to form homodimers. The MST-determined dissociation constant of the FTO homodimer was consistent with their in vivo formation in human cells. Finally, a low-resolution structure of the FTO homodimer was built based on SAXS data.

International Journal of Molecular Sciences published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C5H6N2O2, Formula: C5H6N2O2.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Alonso, Mercedes published the artcileChemical applications of neural networks: aromaticity of pyrimidine derivatives, COA of Formula: C6H9N3, the publication is Physical Chemistry Chemical Physics (2011), 13(46), 20564-20574, database is CAplus and MEDLINE.

Neural networks are computational tools able to apprehend nonlinear relations between different parameters, having the capacity to order a large amount of input data and transform them into a graphical pattern of output data. The authors have previously reported their use for the quantification of the aromaticity through the Euclidean distance between neurons. The authors apply the method to a variety of pyrimidine derivatives with electron-donor and electron-withdrawing groups as substituents, with capacity to produce push-pull compounds The authors have calculated the aromaticity of benzene (as a reference mol.), parent pyrimidine and other 11 pyrimidine derivatives having amino, dimethylamino and tricyanovinyl substitution. The neural network was generated using ASE, Λ, NICS_zz(1) and HOMA as aromaticity descriptors, since previous work showed that the combination of these indexes provided the best performance of the network. On studying the influence of the substituent on the aromaticity of the mol., opposite to benzene derivatives, all the substituents decrease the aromaticity of the ring. The interplay between aromaticity, planarity and push-pull properties of all the substituted pyrimidines also was addressed. An interesting feature of the neural network to quantify aromaticity is that the importance of the reference reaction used to evaluate energy stabilization and magnetic susceptibility exaltation is minimized.

Physical Chemistry Chemical Physics published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, COA of Formula: C6H9N3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Alonso, Mercedes published the artcileChemical applications of neural networks: aromaticity of pyrimidine derivatives, COA of Formula: C6H9N3, the publication is Physical Chemistry Chemical Physics (2011), 13(46), 20564-20574, database is CAplus and MEDLINE.

Neural networks are computational tools able to apprehend nonlinear relations between different parameters, having the capacity to order a large amount of input data and transform them into a graphical pattern of output data. The authors have previously reported their use for the quantification of the aromaticity through the Euclidean distance between neurons. The authors apply the method to a variety of pyrimidine derivatives with electron-donor and electron-withdrawing groups as substituents, with capacity to produce push-pull compounds The authors have calculated the aromaticity of benzene (as a reference mol.), parent pyrimidine and other 11 pyrimidine derivatives having amino, dimethylamino and tricyanovinyl substitution. The neural network was generated using ASE, Λ, NICS_zz(1) and HOMA as aromaticity descriptors, since previous work showed that the combination of these indexes provided the best performance of the network. On studying the influence of the substituent on the aromaticity of the mol., opposite to benzene derivatives, all the substituents decrease the aromaticity of the ring. The interplay between aromaticity, planarity and push-pull properties of all the substituted pyrimidines also was addressed. An interesting feature of the neural network to quantify aromaticity is that the importance of the reference reaction used to evaluate energy stabilization and magnetic susceptibility exaltation is minimized.

Physical Chemistry Chemical Physics published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, COA of Formula: C6H9N3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Etinski, Mihajlo published the artcileAb initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine, Product Details of C5H6N2O2, the publication is Physical Chemistry Chemical Physics (2010), 12(19), 4915-4923, database is CAplus and MEDLINE.

In this work, we investigated the lowest-lying electronic excitations for a series of methyl-substituted uracil derivatives, i.e., uracil, 1-methyluracil, 3-methyluracil, thymine, 1-methylthymine, 1,3-dimethyluracil, 3-methylthymine, 1,3-dimethylthymine, and their microhydrated complexes by means of coupled cluster singles and approx. doubles (CC2) and d. functional theory (DFT) methods. The bulk water environment was mimicked by a combination of microhydration and the conductor-like screening model (COSMO). We find that the shift of the electronic excitation energies due to methylation and hydration depend on the character of the wave function and on the position of the Me substituent. The lowest-lying singlet and triplet n → π^* states are insensitive to methylation but are strongly blue-shifted by microhydration and bulk water solvation. The largest red-shift of the first ¹(π → π^*) excitation occurs upon methylation at N₁ followed by substitution at C₅ whereas no effect is obtained for a methylation at N₃. For this state, the effects of methylation and hydrogen bonding partially cancel. Upon microhydration with six water mols., the order of the ¹(n → π^*) and ¹(π → π^*) states is reversed in the vertical spectrum. Electrostatic solute-solvent interaction in bulk water leads to a further increase of their energy separation The n → π^* states are important intermediates for the triplet formation. Shifting them energetically above the primarily excited ¹(π → π^*) state will considerably decrease the triplet quantum yield and thus increase the photostability of the compounds, in agreement with exptl. observations.

Physical Chemistry Chemical Physics published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C5H6N2O2, Product Details of C5H6N2O2.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Almeida, D. published the artcileDemethylation enhancement of 3-methyl-uracil and 1-methyl-thymine in atom-molecule collisions, Computed Properties of 608-34-4, the publication is Journal of Physics: Conference Series (2012), 388(Part 10), 102031/1, database is CAplus.

The authors report the formation of demethylation in 3-methyl-uracil (3meU) and 1-methyl-thymine (1meT), i.e. (3meU-CH3)- and (1meT-CH3)-, through potassium-mol. collisions at different potassium kinetic energies. Study of the threshold of formation of this fragment can provide a value of threshold energy that can be compared with DEA studies.

Journal of Physics: Conference Series published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C5H6N2O2, Computed Properties of 608-34-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Ferreira da Silva, Filipe published the artcileNCO^–, a Key Fragment Upon Dissociative Electron Attachment and Electron Transfer to Pyrimidine Bases: Site Selectivity for a Slow Decay Process, Recommanded Product: 3-Methylpyrimidine-2,4(1H,3H)-dione, the publication is Journal of the American Society for Mass Spectrometry (2013), 24(11), 1787-1797, database is CAplus and MEDLINE.

We report gas phase studies on NCO^– fragment formation from the nucleobases thymine and uracil and their N-site methylated derivatives upon dissociative electron attachment (DEA) and through electron transfer in potassium collisions. For comparison, the NCO^– production in metastable decay of the nucleobases after deprotonation in matrix assisted laser desorption/ionization (MALDI) is also reported. We show that the delayed fragmentation of the dehydrogenated closed-shell anion into NCO^– upon DEA proceeds few microseconds after the electron attachment process, indicating a rather slow unimol. decomposition Utilizing partially methylated thymine, we demonstrate that the remarkable site selectivity of the initial hydrogen loss as a function of the electron energy is preserved in the prompt as well as the metastable NCO^– formation in DEA. Site selectivity in the NCO^– yield is also pronounced after deprotonation in MALDI, though distinctly different from that observed in DEA. This is discussed in terms of the different electronic states subjected to metastable decay in these experiments In potassium collisions with 1- and 3-methylthymine and 1- and 3-methyluracil, the dominant fragment is the NCO^– ion and the branching ratios as a function of the collision energy show evidence of extraordinary site-selectivity in the reactions yielding its formation.

Journal of the American Society for Mass Spectrometry published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C5H6N2O2, Recommanded Product: 3-Methylpyrimidine-2,4(1H,3H)-dione.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Larsen, Aaron T. published the artcilePredictable stereoselective and chemoselective hydroxylations and epoxidations with P450 3A4, Formula: C6H9N3, the publication is Journal of the American Chemical Society (2011), 133(20), 7853-7858, database is CAplus and MEDLINE.

Enantioselective hydroxylation of one specific methylene in the presence of many similar groups is debatably the most challenging chem. transformation. Although chemists have recently made progress toward the hydroxylation of inactivated C-H bonds, enzymes such as P 450s (CYPs) remain unsurpassed in specificity and scope. The substrate promiscuity of many P 450s is desirable for synthetic applications; however, the inability to predict the products of these enzymic reactions is impeding advancement. We demonstrate here the utility of a chem. auxiliary to control the selectivity of CYP3A4 reactions. When linked to substrates, inexpensive, achiral theobromine directs the reaction to produce hydroxylation or epoxidation at the fourth carbon from the auxiliary with pro-R facial selectivity. This strategy provides a versatile yet controllable system for regio-, chemo-, and stereoselective oxidations at inactivated C-H bonds and demonstrates the utility of chem. auxiliaries to mediate the activity of highly promiscuous enzymes.

Journal of the American Chemical Society published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Formula: C6H9N3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Sulkowska, A. published the artcileProton NMR studies on the interaction of alkyl derivatives of pyrimidine bases, their nucleosides and nucleotides with bovine serum albumin, Product Details of C5H6N2O2, the publication is Journal of Molecular Structure (1995), 73-6, database is CAplus.

Besides well known structural units rare purine and pyrimidine bases are found in some nucleic acids. Most of them are Me derivatives of the major bases, but some contain acetyl, isopentenyl, or hydroxymethyl groups. Rare bases are especially prominent in tRNAs which characteristically contain up to 10 percent of these unusual components. The aim of this study was to provide by ¹H NMR spectroscopy a detailed exptl. base for understanding the nature of hydrophobic complexes formed by pyrimidine bases, their nucleosides and nucleotides when they interact with protein. As the model protein bovine serum albumin (BSA) has been selected. Addition of serum albumin caused a broadening of the NMR signals.

Journal of Molecular Structure published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C6H9N3O2, Product Details of C5H6N2O2.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Qiu, Bo published the artcileQuintets of uracil and thymine: a novel structure of nucleobase self-assembly studied by electrospray ionization mass spectrometry, Name: 3-Methylpyrimidine-2,4(1H,3H)-dione, the publication is Chemical Communications (Cambridge, United Kingdom) (2009), 2863-2865, database is CAplus and MEDLINE.

ESI-MS and mol. dynamic calculations reveal that in the presence of K⁺, Rb⁺ and Cs⁺, uracil, thymine and their homologs form self-assembled quintet structures that are stabilized by hydrogen bonding and ion dipole interactions.

Chemical Communications (Cambridge, United Kingdom) published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C5H6N2O2, Name: 3-Methylpyrimidine-2,4(1H,3H)-dione.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Huang, Xian published the artcileSolid-Phase Synthesis of 4(1H)-Quinolone and Pyrimidine Derivatives Based on a New Scaffold-Polymer-Bound Cyclic Malonic Acid Ester, Computed Properties of 608-34-4, the publication is Journal of Organic Chemistry (2002), 67(19), 6731-6737, database is CAplus and MEDLINE.

An efficient method for the preparation of polymer-bound cyclic malonic acid ester starting from Merrifield resin has been developed. Reaction of the resin-bound cyclic malonic acid ester with tri-Et orthoformate and subsequent double substitution with nucleophilic reagents, such as arylamine, urea, thiourea, 2-aminobenzothiazoles, or isothiosemicarbazones, afforded the corresponding polymer-bound substituted aminomethylene cyclic malonic acid esters, which upon thermal treatment led to 4(1H)-quinolones, 3-substituted uracils and thiouracils, 4H-pyrimido[2,1-b]benzothiazol-4-ones, and 1-(N-alkylidene or benzylideneamino)-1,6-dihydro-2-methylthio-6-oxo-pyrimidines, depending on the structures of the nucleophilic reagents.

Journal of Organic Chemistry published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C5H6N2O2, Computed Properties of 608-34-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia