Carboxymethyl-coa

2-[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]ethylsulfanyl]acetic acid

Also Known As: Carboxymethyl-coa|Carboxymethyl-coenzyme A|Coenzyme A, carboxymethyl-|S-(carboxymethyl)-CoA|CARBOXYMETHYL COENZYME *A|s-(carboxymethyl)-coenzyme A|Coenzyme A, S-(carboxymethyl)-|Coenzyme A,S-(carboxymethyl)- (9CI)|Carboxymethyl-CoA; (Acyl-CoA); [M+H]+;|2-[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]ethylsulfanyl]acetic acid|CMC|(3S,5S,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-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20-oic acid 3,5-dioxide (non-preferred name)|5'-O-[({[(3R)-4-{[3-({2-[(Carboxymethyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)|9-{5-O-[{[(4-{[3-({2-[(Carboxymethyl)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	C23H38N7O18P3S
Molecular Weight	825.12067 g/mol
LogP	-5.8
Topological Polar Surface Area	409.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	23
Rotatable Bonds	21
Exact Mass	825.12067
Monoisotopic Mass	825.12067
Heavy Atoms	52
Complexity	1400.0

Chemical Identifiers

CAS Number	79955-48-9
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)NCCSCC(=O)O)O
InChIKey	OBUOSIHPWVNVJN-GRFIIANRSA-N