Butyl coenzyme A
Basic information
- CAS
70019-70-4- Standard SMILES
CC(C)(C)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
GMNUMJBULOOFKU-UHFFFAOYSA-N- Molecular formula
- C25H44N7O16P3S
- Average molar mass
- 823.6 g/mol
- Monoisotopic mass
- 823.17781051
Names & identifiers
- Preferred name
- Butyl coenzyme A
- IUPAC
- [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Names & synonyms
Butyl coenzyme A70019-70-4Coenzyme A, S-butyl-SCHEMBL18811858DTXSID90990264tert-Butyl coenzyme A; (Acyl-CoA); [M+H]+;9-{5-O-[{[{4-[(3-{[2-(tert-Butylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
Database identifiers
- CAS
70019-70-4- PubChem CID
- 153240
- DTXSID
DTXSID90990264
Properties
Computed structural properties
- XLogP
- -4.4
- Topological polar surface area
- 372 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 20
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,380
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Related reactions
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Compound notes
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