S-[(4-Carboxy-3-Hydroxy-3-Methyl-1-Oxobutyl)Thio]-Coenzyme A
[CAS# 134785-93-6]

Identification

• Name: S-[(4-Carboxy-3-Hydroxy-3-Methyl-1-Oxobutyl)Thio]-Coenzyme A
• Synonyms: 5-[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]Ethyldisulfanyl]-3-Hydroxy-3-Methyl-5-Oxo-Pentanoic Acid; 5-[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]Ethyldisulfanyl]-3-Hydroxy-3-Methyl-5-Oxopentanoic Acid; 5-[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]Ethyldisulfanyl]-3-Hydroxy-5-Keto-3-Methyl-Valeric Acid
• Molecular Formula: C₂₇H₄₄N₇O₂₀P₃S₂
• Molecular Weight: 943.72
• CAS Registry Number: 134785-93-6
• 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)NCCSSC(=O)CC(O)(CC(=O)O)C)(C)C)(=O)O)(=O)O)[N]2C3=C(N=C2)C(=NC=N3)N
• InChI: 1S/C27H44N7O20P3S2/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-59-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
• InChIKey: DLQIGXWYURVVQD-SJBCKIPMSA-N

Properties

• Density: 1.885g/cm³ (Cal.)