S-Acetyl-3-mercaptopropanoyl-coa

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-acetylsulfanylpropanethioate

Also Known As: S-Acetyl-3-mercaptopropanoyl-coa|S-Acetyl-3-mercaptopropanoyl-coenzyme A|Coenzyme A, S-acetyl-3-mercaptopropanoyl-|S-[3-(Acetylthio)propanoate]-CoA|Propanoic acid,3-[(1-oxohexyl)thio]|Coenzyme A, S-[3-(acetylthio)propanoate]|S-Acetyl-3-mercaptopropanoyl-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-acetylsulfanylpropanethioate|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-(acetylsulfanyl)propanethioate(non-preferred name)|9-{5-O-[Hydroxy({hydroxy[(11,15,16-trihydroxy-17,17-dimethyl-2,6-dioxo-3,7-dithia-10,14-diazaoctadeca-10,14-dien-18-yl)oxy]phosphoryl}oxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine

Molecular Formula	C26H42N7O18P3S2
Molecular Weight	897.1241 g/mol
LogP	-5.2
Topological Polar Surface Area	431.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	24
Rotatable Bonds	24
Exact Mass	897.1241
Monoisotopic Mass	897.1241
Heavy Atoms	56
Complexity	1530.0

Chemical Identifiers

CAS Number	5446-12-8
SMILES	CC(=O)SCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChIKey	TYVMQOGIOUYOGO-UHFFFAOYSA-N