S-(2-oxopentadecyl)-Coenzyme A
[CAS# 121124-66-1]

Identification

• Name: S-(2-oxopentadecyl)-Coenzyme A
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[3-Hydroxy-2,2-Dimethyl-4-Oxo-4-[[3-Oxo-3-[2-(2-Oxopentadecylsulfanyl)Ethylamino]Propyl]Amino]Butoxy]Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methyl [Hydroxy-[3-Hydroxy-2,2-Dimethyl-4-Oxo-4-[[3-Oxo-3-[2-(2-Oxopentadecylthio)Ethylamino]Propyl]Amino]Butoxy]Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[3-Hydroxy-4-Keto-4-[[3-Keto-3-[2-(2-Ketopentadecylthio)Ethylamino]Propyl]Amino]-2,2-Dimethyl-Butoxy]Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₃₆H₆₄N₇O₁₇P₃S
• Molecular Weight: 991.92
• CAS Registry Number: 121124-66-1
• SMILES: [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@H](O[P](=O)(O)O)[C@H](O3)CO[P](O[P](OCC(C(C(=O)NCCC(=O)NCCSCC(=O)CCCCCCCCCCCCC)O)(C)C)(=O)O)(=O)O)O
• InChI: 1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31?,35-/m1/s1
• InChIKey: JKWHUJMJVNMKEF-DJEJIMQCSA-N

Properties

• Density: 1.566g/cm³ (Cal.)