Molecule ID: 45480537

IUPAC Name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4a,5-dihydrobenzo[g]pteridine-2,4-dione

Description: The molecule is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is a tautomer of a 1,5-dihydroriboflavin.

SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)N=C(O)C1N2

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

InChI: InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -1.3