CoenzymeANLG sodium salt

sodium [[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Also Known As: Coenzyme A, sodium salt|CoenzymeANLG sodium salt|CoA Na2|Coenzyme A sodium salt|adenosine, 5'-o-[hydroxy[[hydroxy[[(3r)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), sodium salt(1:1)|sodium [[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Molecular Formula	C21H36N7NaO16P3S+
Molecular Weight	790.105 g/mol
LogP	-4.6613
Topological Polar Surface Area	348.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	21
Rotatable Bonds	18
Exact Mass	790.105
Monoisotopic Mass	790.105
Heavy Atoms	49
Complexity	1270.0

Chemical Identifiers

CAS Number	6340-90-5
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)NCCS)O.[Na+]
InChIKey	FPPFJMWMEFOUTR-QSXXLHCTSA-N