S-(3-oxobutyl)coenzyme A
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Basic information
- CAS
81790-81-0- Standard SMILES
CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
CDRPUNPLIFNCAJ-DJVIHCHSSA-N- Molecular formula
- C25H42N7O17P3S
- Average molar mass
- 837.6 g/mol
- Monoisotopic mass
- 837.15707506
Overview
structure in first source
Names & identifiers
- Preferred name
- S-(3-oxobutyl)coenzyme A
- IUPAC
- [[(2R,3S,4R,5R)-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-(3-oxobutylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
- English name
- S-(3-oxobutyl)coenzyme A
- Molecular formula
- C25H42N7O17P3S
- Molecular weight
- 837.623963
Names & synonyms
Coenzyme A, S-(3-oxobutyl)S-(3-Oxobutyl)coa81790-81-0S-(3-Oxobutyl)coenzyme ACoenzyme A, S-(3-oxobutyl)-RefChem:931063orb3144577SCHEMBL2110074DTXSID301002226TYD-03920S-(3-Oxobutyl)CoA; (Acyl-CoA); [M+H]+;5'-O-[({[(3R)-3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(3-oxobutyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Show more names
S-(3-Oxobutyl)-CoAS-(3-Oxobutyl)-CoAAbsolute stereochemistry
9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(3-oxobutyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
Database identifiers
- CAS
81790-81-0- PubChem CID
- 196206
- DTXSID
DTXSID301002226
Properties
Computed structural propertiesFilling in
- XLogP
- -5.7
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 22
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,410
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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