4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A ester

2-[4-[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]ethylsulfanyl]-4-oxobutanoyl]benzoic acid

Also Known As: Cpo-coa ester|Succinylbenzoyl-CoA|O-succinylbenzoyl-CoA|4-(2'-Carboxyphenyl)-4-oxobutyryl-coa ester|Coenzyme A, 4-(2'-carboxyphenyl)-4-oxobutyrate-|Cpo-CoA ester; (Acyl-CoA); [M+H]+;|4-(2'-Carboxyphenyl)-4-oxobutyryl-coenzyme A ester|2-[4-[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]ethylsulfanyl]-4-oxobutanoyl]benzoic acid|2-{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-10,14,19,22-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3|E5,5|E5-diphosphadocosan-22-yl}benzoic acid(non-preferred name)|9-{5-O-[({[4-({3-[(2-{[4-(2-Carboxyphenyl)-4-oxobutanoyl]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	C32H44N7O20P3S
Molecular Weight	971.1575 g/mol
LogP	-4.9
Topological Polar Surface Area	443.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	25
Rotatable Bonds	25
Exact Mass	971.1575
Monoisotopic Mass	971.1575
Heavy Atoms	63
Complexity	1780.0

Chemical Identifiers

CAS Number	5345-06-2
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)CCC(=O)C4=CC=CC=C4C(=O)O)O
InChIKey	KVAQAPQXOXTRAE-UHFFFAOYSA-N