Molecule ID: 126961080

IUPAC Name: [(2R,3S,4S)-5-(8-amino-7-methyl-2-oxido-4-oxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from an 8-amino-8-demethylriboflavin(1-). It is a conjugate base of an 8-amino-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-])c2cc1N

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][N]

InChI: InChI=1S/C16H20N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,22-24H,4-5,17H2,1H3,(H,20,25,26)(H2,27,28,29)/p-3/t10-,11+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 240.0 Ų
- LogP: -2.8