3-chloropropionyl-coenzyme A

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] 3-chloropropanethioate

Also Known As: 3-Chloropropionyl-coa|3-Chloropropionyl-coenzyme A|Coenzyme A, 3-chloropropionyl-|S-(3-Chloropropanoate-CoA|3-Chloropropionyl-CoA; (Acyl-CoA); [M+H]+;|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] 3-chloropropanethioate|s-{1-[5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3|E5,5|E5-diphosphaheptadecan-17-yl} 3-chloropropanethioate(non-preferred name)|9-{5-O-[{[(4-{[3-({2-[(3-Chloropropanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-aminato|9-{5-O-[{[(4-{[3-({2-[(3-Chloropropanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine

Molecular Formula	C24H39ClN7O17P3S
Molecular Weight	857.1025 g/mol
LogP	-5.1
Topological Polar Surface Area	389.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	22
Exact Mass	857.1025
Monoisotopic Mass	857.1025
Heavy Atoms	53
Complexity	1420.0

Chemical Identifiers

CAS Number	1908-03-8
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)CCCl)O
InChIKey	LBJZPAYTKZKLLL-UHFFFAOYSA-N