S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-(3,4-dihydroxyphenyl)prop-2-enethioate, ≥85%, ≥85%

cas: 53034-79-0 — see every product listed under this CAS number, including other names

S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-(3,4-dihydroxyphenyl)prop-2-enethioate, ≥85%, ≥85% (CAS 53034-79-0) is a chemical reagent available from Chemat. Available pack sizes: 10mg. Offered by: Chemat.

• 2D
• 3D

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate (CAS 53034-79-0) is a chemical compound with the molecular formula C30H42N7O19P3S and a molecular weight of 929.7 g/mol. IUPAC name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate. InChIKey: QHRGJMIMHCLHRG-GQCTYLIASA-N.

Identity

Molecular formula	C30H42N7O19P3S
Molecular weight	929.7 g/mol
IUPAC name	S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate
InChIKey	QHRGJMIMHCLHRG-GQCTYLIASA-N
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O

Computed by PubChem (NCBI)

Synonyms: Caffeoyl-coenzyme A, Coenzyme A, caffeoyl-, Coenzyme A, S-(3-(3,4-dihydroxyphenyl)-2-propenoate), Caffeoyl-Coenzym A

Isomers (same molecular formula)

3-[2-[3-[[(2R)-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]ethylsulfanyl]-3-oxo-2-phenylpropanoic acid C₃₀H₄₂N₇O₁₉P₃S