Molecule ID: 126961202

IUPAC Name: 7-methyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridine-8-carboxylic acid

Description: The molecule is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. It is a flavin mononucleotide, a ribitol phosphate and an aromatic carboxylic acid. It derives from a FMN. It is a conjugate acid of an 8-carboxy-8-demethylriboflavin 5'-phosphate(4-).

SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C(=O)O

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

InChI: InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/t10-,11+,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: -3.4