Coenzyme A-glutathione mixed disulfide

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Basic information

CAS: 6477-52-7
Standard SMILES: CC(C)(CO)C(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCCC(=O)NCCSSC[C@H](N)C(=O)N(CC(=O)O)C(=O)CC[C@H](N)C(=O)O
InChIKey: NHQCEPFESIDXOG-JHKACSFWSA-N
Molecular formula: C31H51N10O22P3S2
Average molar mass: 1,072.8 g/mol
Monoisotopic mass: 1,072.18336663

Names & identifiers

Preferred name: Coenzyme A-glutathione mixed disulfide
IUPAC: (2S)-2-amino-5-[[(2R)-2-amino-3-[2-[3-[[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]propanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid

Names & synonyms

CoassgCoenzyme A glutathione disulfideRefChem:918907Glycine, N-(3-((2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)dithio)-N-L-gamma-glutamyl-L-alanyl)-, 5'-ester with adenosine 5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate)Coassg; (Acyl-CoA); [M+H]+;

Database identifiers

CAS: 6477-52-7
PubChem CID: 3080628

Properties

Computed structural properties

XLogP: -13
Topological polar surface area: 561 Å²
Hydrogen bond donors: 13
Hydrogen bond acceptors: 30
Rotatable bonds: 29
Heavy atoms: 68
Formal charge: 0
Complexity: 1,930

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Compound notes

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