benzoyl-coenzyme A

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] benzenecarbothioate

Also Known As: benzoyl-coenzyme A|Benzoyl-coa|Benzoyl CoA|Coenzyme A, benzoyl-|Benzoyl Coenzyme A|Coenzyme A, S-benzoate|Benzoyl-CoA; (Acyl-CoA); [M+H]+;|Benzoic acid, thio-, S-ester with coenzyme A|S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] benzenecarbothioate|s-{(9r)-1-[(2r,3s,4r)-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} benzenecarbothioate(non-preferred name)

Molecular Formula	C28H40N7O17P3S
Molecular Weight	871.1414 g/mol
LogP	-0.02
Topological Polar Surface Area	363.63 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	19
Rotatable Bonds	20
Exact Mass	871.1414
Heavy Atoms	56
Complexity	2004.7

Chemical Identifiers

CAS Number	6756-74-7
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O