Basic information
- CAS
93604-15-0- Standard SMILES
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1- InChIKey
IHFHTPGRCROVMT-IJNDEUHLSA-N- Molecular formula
- C35H45ClN7O18P3S
- Average molar mass
- 1,012.2 g/mol
- Monoisotopic mass
- 1,011.1443175
Names & identifiers
- Preferred name
- 4-(4'-chlorobenzyloxy)benzoyl-coenzyme A
- IUPAC
- S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioate
- English name
- 4-(4'-chlorobenzyloxy)benzoyl-coenzyme A
- Molecular formula
- C35H45ClN7O18P3S
- Molecular weight
- 1012.21
Names & synonyms
Mii-coaCoenzyme A, 4-(4-chlorobenzyloxy)benzoyl-93604-15-04-(4'-Chlorobenzyloxy)benzoyl-coenzyme ADTXSID101346230Coenzyme A, 6-O-(3-hydroxy-1-oxo-2-tetradecyloctadecyl)-alpha-D-galactopyranosyl, (3alpha,5beta,7alpha,12alpha,24xi)-RefChem:912144DTXCID801774896S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-[(4-chlorophenyl)methoxy]benzenecarbothioateMii-CoA; (Acyl-CoA); [M+H]+;Coenzyme A, S-[4-[(4-chlorophenyl)methoxy]benzoate] (9CI)
Database identifiers
- CAS
93604-15-0- PubChem CID
- 196316
- DTXSID
DTXSID101346230
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 398 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 24
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,750
Physicochemical properties
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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