Molecule ID: 129626751

IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-5-sulfanylcarbonylpyridin-1-ium-3-carboxylic acid

Description: The molecule is a pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. It is a pyridine nucleotide, a nucleoside 5'-monophosphate and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-).

SMILES: O=C(O)c1cc(C(=O)S)c[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1

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

InChI: InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p+1/t7-,8-,9-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 176.0 Ų
- LogP: -2.7