4-Acetamidobutanoyl-CoA

S-[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]ethyl] 4-acetamidobutanethioate

Also Known As: 4-Acetamidobutanoyl-CoA|4-Acetamidobutyryl-coa|4-Aab-coa|4-Acetamidobutyryl-coenzyme A|Coenzyme A, 4-acetamidobutyryl-|4-acetamidobutanoyl-coenzyme A|4-Aab-CoA; (Acyl-CoA); [M+H]+;|Coenzyme A, S-(4-(acetylamino)butanoate)|Coenzyme A,S-[4-(acetylamino)butanoate] (9CI)|3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|S-[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]ethyl] 4-acetamidobutanethioate|5'-O-{Hydroxy[(hydroxy{[(17R)-2,12,16,17-tetrahydroxy-18,18-dimethyl-7-oxo-8-thia-3,11,15-triazanonadeca-2,11,15-trien-19-yl]oxy}phosphoryl)oxy]phosphoryl}adenosine 3'-(dihydrogen phosphate)|9-{5-O-[Hydroxy({hydroxy[(2,12,16,17-tetrahydroxy-18,18-dimethyl-7-oxo-8-thia-3,11,15-triazanonadeca-2,11,15-trien-19-yl)oxy]phosphoryl}oxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine

Molecular Formula	C27H45N8O18P3S
Molecular Weight	894.1785 g/mol
LogP	-6.0
Topological Polar Surface Area	418.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	23
Rotatable Bonds	24
Exact Mass	894.1785
Monoisotopic Mass	894.1785
Heavy Atoms	57
Complexity	1550.0

Chemical Identifiers

CAS Number	74833-91-3
SMILES	CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChIKey	UEKGDRAHBCQADD-HDRQGHTBSA-N