Molecule ID: 46878571

IUPAC Name: (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)pyridin-4-yl]methylazaniumyl]propanoate

Description: The molecule is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine.

SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C(=O)[O-])c1[O-]

SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][N][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][O-1]

InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -3.4