2-Fluorooctanoyl-coenzyme A
Basic information
- CAS
149542-22-3- Standard SMILES
CCCCCCC(F)C(=O)SCCNC(=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
NLNZPKJACJFNFU-PMDCUQHOSA-N- Molecular formula
- C29H49FN7O17P3S
- Average molar mass
- 911.7 g/mol
- Monoisotopic mass
- 911.21025345
Names & identifiers
- Preferred name
- 2-Fluorooctanoyl-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] 2-fluorooctanethioate
- English name
- 2-fluorooctanoyl-coenzyme A
- Molecular formula
- C29H49FN7O17P3S
- Molecular weight
- 911.72
Names & synonyms
2-Fluorooctanoyl-coa149542-22-32-Fluorooctanoyl-coenzyme ARefChem:909836Coenzyme A, S-(2-fluorooctanoate)orb3022212DTXSID30933670TXB-007335'-O-[({[(3R)-4-{[3-({2-[(2-Fluorooctanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)9-{5-O-[{[(4-{[3-({2-[(2-Fluorooctanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amineCoenzyme A, S-(2-fluorooctanoate) (9CI)
Database identifiers
- CAS
149542-22-3- PubChem CID
- 57348656
- DTXSID
DTXSID30933670
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 26
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,520
Physicochemical properties
- Density
- 1.73 · 1.73±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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