Qiao, Qing-An published the artcileTheoretical study of one-carbon unit transfer between methyl-AICA and N1-methyl-N1-acryloyl-formamide, COA of Formula: C5H8N4O, the main research area is methylaminocarboxamide imidazole methylacryloylformamide carbon unit transfer; aminoimidazole carboxamide ribonucleotide transformylase model DFT Hartree Fock; glycinamide ribonucleotide transformylase model DFT Hartree Fock.
The mechanism of one-carbon unit transfer between 1-methyl-5-amino-4-carboxamide imidazole (M-AICA) and N1-methyl-N1-acryloyl-formamide (the model mol. of 10-f-H4F) is investigated by the Hartree-Fock and DFT methods, resp., at the 6-31G* basis level. The authors have modeled the reactions catalyzed by 5-aminoimidazole-4-carboxamide ribonucleotide transformylase and glycinamide ribonucleotide transformylase. There are two different channels for the proton transfer, resulting in two reaction pathways with different properties. The results indicate that both channels can complete the reaction, but path a is slightly favored due to its lower active energy barrier. Furthermore, the influence of 4-carboxamide in M-AICA is also discussed. This group can stabilize the reactant and intermediates, and reduce the active energy barrier through the intermol. hydrogen bond. The intermol. hydrogen bond results in an enlarged conjugation system and makes the transition states more stable. Our results are in agreement with experiments
International Journal of Quantum Chemistry published new progress about Bond angle. 21343-04-4 belongs to class imidazoles-derivatives, name is 5-Amino-1-methyl-1H-imidazole-4-carboxamide, and the molecular formula is C5H8N4O, COA of Formula: C5H8N4O.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem