2-Bromoacetyl coenzyme A

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] 2-bromoethanethioate

Also Known As: 2-Bromoacetyl-coa|2-Bromoacetyl coenzyme A|Coenzyme A, 2-bromoacetyl|Coenzyme A, S-(bromoacetate)|2-Bromoacetyl-CoA; (Acyl-CoA); [M+H]+;|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] 2-bromoethanethioate|S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} bromoethanethioate|s-{(9r)-1-[(2r,3s,4r,5r)-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} bromoethanethioate(non-preferred name)

Molecular Formula	C23H37BrN7O17P3S
Molecular Weight	887.0363 g/mol
LogP	-4.8
Topological Polar Surface Area	389.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	21
Exact Mass	887.0363
Monoisotopic Mass	887.0363
Heavy Atoms	52
Complexity	1400.0

Chemical Identifiers

CAS Number	95066-33-4
SMILES	CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CBr)O
InChIKey	RNBXHSPQPNFOKA-GRFIIANRSA-N