Acetyldithio-Coenzyme A
[CAS# 113947-51-6]

Identification

• Name: Acetyldithio-Coenzyme A
• Synonyms: 2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl Ethanedithioate; Ethanedithioic Acid 2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl Ester; Ethanedithioic Acid 2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl Ester
• Molecular Formula: C₂₃H₃₈N₇O₁₆P₃S₂
• Molecular Weight: 825.63
• CAS Registry Number: 113947-51-6
• SMILES: [C@H]1(O[C@@H]([C@@H](O[P](=O)(O)O)[C@H]1O)CO[P](O[P](OCC([C@@H](O)C(=O)NCCC(=O)NCCSC(=S)C)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C23H38N7O16P3S2/c1-12(50)51-7-6-25-14(31)4-5-26-21(34)18(33)23(2,3)9-43-49(40,41)46-48(38,39)42-8-13-17(45-47(35,36)37)16(32)22(44-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,32-33H,4-9H2,1-3H3,(H,25,31)(H,26,34)(H,38,39)(H,40,41)(H2,24,27,28)(H2,35,36,37)/t13-,16-,17-,18+,22-/m1/s1
• InChIKey: ILDXFYGFXOQPHK-ZSJPKINUSA-N

Properties

• Density: 1.89g/cm³ (Cal.)