methoxycarbonyl-coenzyme A disulfide

methyl [2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]formate

Also Known As: Methoxycarbonyl-coenzyme A disulfide|Methoxycarbonyl coa disulfide|Methoxycarbonyl coenzyme A disulfide|Coenzyme A, S-(O-methyl carbono(dithioperoxoate))|Methoxycarbonyl CoA disulfide; (Acyl-CoA); [M+H]+;|Coenzyme A, S-[O-methylcarbono(dithioperoxoate)] (9CI)|methyl [2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]formate|methyl 1-[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-18,19-dithia-11,15-diaza-3,5-diphosphaicosan-20-oate 3,5-dioxide(non-preferred name)|9-{5-O-[Hydroxy({hydroxy[(9,13,14-trihydroxy-15,15-dimethyl-3-oxo-2-oxa-4,5-dithia-8,12-diazahexadeca-8,12-dien-16-yl)oxy]phosphoryl}oxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine

Molecular Formula	C23H38N7O18P3S2
Molecular Weight	857.0928 g/mol
LogP	-5.2
Topological Polar Surface Area	423.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	24
Rotatable Bonds	22
Exact Mass	857.0928
Monoisotopic Mass	857.0928
Heavy Atoms	53
Complexity	1420.0

Chemical Identifiers

CAS Number	930-83-6
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSSC(=O)OC)O
InChIKey	MGXAHWZPOYQYBM-UHFFFAOYSA-N