3-Phenoxybenzoyl-Coenzyme A
[CAS# 81424-65-9]

Identification

• Name: 3-Phenoxybenzoyl-Coenzyme A
• Synonyms: S-[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] 3-(Phenoxy)Benzenecarbothioate; 3-(Phenoxy)Benzenecarbothioic Acid S-[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; 3-(Phenoxy)Thiobenzoic Acid S-[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: C₃₄H₄₄N₇O₁₈P₃S
• Molecular Weight: 963.74
• CAS Registry Number: 81424-65-9
• 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(=O)C2=CC=CC(=C2)OC3=CC=CC=C3)(C)C)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C34H44N7O18P3S/c1-34(2,28(44)31(45)37-12-11-24(42)36-13-14-63-33(46)20-7-6-10-22(15-20)56-21-8-4-3-5-9-21)17-55-62(52,53)59-61(50,51)54-16-23-27(58-60(47,48)49)26(43)32(57-23)41-19-40-25-29(35)38-18-39-30(25)41/h3-10,15,18-19,23,26-28,32,43-44H,11-14,16-17H2,1-2H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,26-,27-,28+,32-/m1/s1
• InChIKey: KYFVEPCCDJEYRH-XWBFYVKYSA-N

Properties

• Density: 1.747g/cm³ (Cal.)