Molecule ID: 129626633

IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarbothioate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.

SMILES: O=C([S-])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][S-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][S-1][=C][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p-3/t7-,8-,9-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -2.4