Chemical Compound

3-Fluorobenzoyl-CoA

CAS Registry Number 404355-20-0
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3-Fluorobenzoyl-CoA chemical structure
Primary Record

3-Fluorobenzoyl-CoA

In stock
1,719 g
Purity
99.8 %
CAS
404355-20-0

Compound Identifiers & Properties

CAS
404355-20-0
PubChem CID
11966189
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)F)O
Canonical 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)c1cccc(F)c1

Names & Synonyms

  • 3-Fluorobenzoyl-CoA
  • S-4-fluorobenzoyl-CoA
  • 3-Fluorobennzoyl-CoA
  • 3-fluorobenzoyl-coenzyme A
  • S-3-fluorobenzoyl-coenzyme A
  • orb3022301
  • S-(3-Fluorobenzoyl)coenzyme A
  • CHEBI:28042
  • CID11966189
  • C02792
  • J1.748.827I
  • CHEBI:28042; (Acyl-CoA); [M+H]+;
  • Q27103472
  • 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(3-fluorobenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
  • 404355-20-0
  • 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] 3-fluorobenzenecarbothioate