Molecule ID: 46931171

IUPAC Name: 6-methyl-4,7-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridin-2-olate

Description: The molecule is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It derives from a lumazine and a ribitol. It is a conjugate base of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer). It is a tautomer of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-).

SMILES: Cc1nc2c([O-])nc(O)nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O

SELFIES: [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][=O]

InChI: InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/p-1/t5-,6+,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: -3.2