A DFT study of the active role of the phosphate group of an internal aldimine in a transamination reaction was written by Yamabe, Shinichi;Tsuchida, Noriko;Yamazaki, Shoko. And the article was included in Organic & Biomolecular Chemistry in 2022.Synthetic Route of C8H10NO6P The following contents are mentioned in the article:
A transamination reaction from an internal aldimine ([PLP]) and (S)-alanine to pyridoxamine phosphate (PMP) and pyruvic acid was investigated by DFT calculations As [PLP], a model where the lysine (-Lys) part was approximated by -CH[-NH-C(=O)-CH3]-C(=O)-NH-CH3 was adopted. (H2O)4 was also included to trace reaction paths involving proton transfers. 13 elementary processes were obtained. For (the external aldimine 鈫?quinoid), (quinoid 鈫?ketimine) and (ketimine 鈫?carbinol amine) processes, the water dimer was found to connect a phosphate-group oxygen with the moving proton. The connection promoted the Grotthuss-type proton transfer in transition states. It was revealed that the phosphate group is not a mere substituent but has the central role in the transfer. This study involved multiple reactions and reactants, such as (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate (cas: 54-47-7Synthetic Route of C8H10NO6P).
(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate (cas: 54-47-7) belongs to pyridine derivatives. Pyridine has a conjugated system of six 蟺 electrons that are delocalized over the ring. The molecule is planar and, thus, follows the H眉ckel criteria for aromatic systems. Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C鈥揌 in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.Synthetic Route of C8H10NO6P