Molecule ID: 135856445

IUPAC Name: [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxo-3,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate

Description: The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2.

SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c1nc([O-])nc([O-])c1N2

SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=N][C][Branch1][C][O-1][=N][C][Branch1][C][O-1][=C][Ring1][Branch2][N][Ring2][Ring1][N]

InChI: InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-3/t11-,12+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 213.0 Ų
- LogP: -1.5