Molecule ID: 126456461

IUPAC Name: 7-methyl-8-(methylamino)-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-demethyl-8-(methylamino)riboflavin, 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-demethyl-8-(methylamino)riboflavin.

SMILES: CNc1cc2c(cc1C)nc1c([O-])nc(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO

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

InChI: InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/p-1/t11-,12+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: -0.9