Molecule ID: 126456460

IUPAC Name: 8-amino-7-methyl-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate

Description: The molecule is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-amino-8-demethylriboflavin.

SMILES: Cc1cc2nc3c([O-])nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N

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

InChI: InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/p-1/t10-,11+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: -1.5