Molecule ID: 46878524

IUPAC Name: 4,8-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pyrimido[4,5-b]quinolin-2-olate

Description: The molecule is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.

SMILES: O=c1ccc2cc3c([O-])nc(O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2c1

SELFIES: [O][=C][C][=C][C][=C][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][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/p-1/t11-,12+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -2.0