Molecule ID: 72193741

IUPAC Name: 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-oxido-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propyl]-7,8-dimethyl-4-oxobenzo[g]pteridin-2-olate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is a conjugate base of a riboflavin cyclic 4',5'-phosphate.

SMILES: Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]3COP(=O)([O-])O3)c2cc1C

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

InChI: InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: -0.7