Molecule ID: 6420112

IUPAC Name: (2S)-6-amino-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid

Description: The molecule is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal.

SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCCCN)C(=O)O)c1O

SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][S][C][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -6.0