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.Name: (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate 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: 54-47-7Name: (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate).
(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate (cas: 54-47-7) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of 鈭?8.7 脳 10鈭? cm3路mol鈭?.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ路mol鈭? in the liquid phase and 140.4 kJ路mol鈭? in the gas phase. Pyridine, its benzo and pyridine-based compounds play diverse roles in organic chemistry. Pyridine-based materials are valued for their optical and physical properties as well as their medical potential. Name: (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate