Molecule ID: 129626635

IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-5-[hydroxy(sulfoniumylidene)methyl]-4H-pyridin-1-ium-4-ide-3-carbothioate;nickel

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide.

SMILES: O=C(S)C1=C=C(C(=O)S)[CH-][N+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)=C1.[Ni]

SELFIES: [O][=C][Branch1][C][S][C][=C][=C][Branch1][=Branch1][C][=Branch1][C][=O][S][CH1-1][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].[Ni]

InChI: InChI=1S/C12H14NO9PS2.Ni/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;/h2-3,7-10,14-15H,4H2,(H,16,24)(H,17,25)(H2,18,19,20);/p-2/t7-,8-,9-,10-;/m1./s1

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: nan