S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxooctanethioate (CAS 54684-64-9) is a chemical compound with the molecular formula C29H48N7O18P3S and a molecular weight of 907.7 g/mol. IUPAC name: S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxooctanethioate. InChIKey: WPIVBCGRGVNDDT-FFJUWABQSA-N.

Identity
Molecular formula	C₂₉H₄₈N₇O₁₈P₃S
Molecular weight	907.7 g/mol
IUPAC name	S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxooctanethioate
InChIKey	WPIVBCGRGVNDDT-FFJUWABQSA-N
SMILES	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

Computed by PubChem (NCBI)

Synonyms: 3-ketooctanoyl-CoA, 3-oxooctanoyl-coenzyme A, 3-Oxooctanoyl coenzyme A, S-(3-oxooctanoate, S-(3-oxooctanoic acid, S-(3-oxooctanoate) CoA, S-(3-oxooctanoate) Coenzyme A, 3-Oxooctanoyl-CoA; (Acyl-CoA); [M+H]+;

Products 54684-64-9

3-Oxooctanoyl-CoA

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Products 54684-64-9

3-Oxooctanoyl-CoA

Isomers (same molecular formula)

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