Thionicotinamide adenine dinucleotidephosphate sodium salt
[CAS# 19254-05-8]

Identification

• Name: Thionicotinamide adenine dinucleotidephosphate sodium salt
• Synonyms: (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-2-(3-Carbamothioylpyridin-1-Ium-1-Yl)-4-Hydroxy-Tetrahydrofuran-3-Olate; (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-4-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamothioyl-1-Pyridin-1-Iumyl)-4-Hydroxy-3-Tetrahydrofuranolate; (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hydroxy-2-(3-Thiocarbamoylpyridin-1-Ium-1-Yl)Tetrahydrofuran-3-Olate
• Molecular Formula: C₂₁H₂₈N₇O₁₆P₃S
• Molecular Weight: 759.47
• CAS Registry Number: 19254-05-8
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O[P](=O)(O)O)CO[P](O[P](OC[C@H]3O[C@@H]([N+]2=CC(=CC=C2)C(=S)N)[C@H]([O-])[C@@H]3O)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-30H,5-6H2,(H2,23,48)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: NYRJSROCIMIKPS-NNYOXOHSSA-N