Basic information
- CAS
70019-69-1- Standard SMILES
CC(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
QOSXFJDDUVQOJB-UHFFFAOYSA-N- Molecular formula
- C24H42N7O16P3S
- Average molar mass
- 809.6 g/mol
- Monoisotopic mass
- 809.16216044
Names & identifiers
- Preferred name
- Propyl coenzyme A
- IUPAC
- [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propan-2-ylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Names & synonyms
70019-69-1Propyl coenzyme ACoenzyme A, S-propyl-SCHEMBL20215003DTXSID30990263S-propyl-CoA; (Acyl-CoA); [M+H]+;9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(propan-2-yl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
Database identifiers
- CAS
70019-69-1- PubChem CID
- 153239
- DTXSID
DTXSID30990263
Properties
Computed structural properties
- XLogP
- -4.6
- Topological polar surface area
- 372 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 20
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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