Molecule ID: 126456462

IUPAC Name: 8-(dimethylamino)-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 roseoflavin, 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 a roseoflavin.

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

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][Branch1][C][C][C]

InChI: InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -0.7