Molecule ID: 126961201

IUPAC Name: 7-methyl-2-oxido-4-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonatooxypentyl]benzo[g]pteridine-8-carboxylate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphate oxoanion and an aromatic carboxylate. It is a conjugate base of an 8-carboxy-8-demethylriboflavin 5'-phosphate.

SMILES: Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C(=O)[O-]

SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O-1][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/p-4/t10-,11+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 254.0 Ų
- LogP: -1.9