chempirical

5′-Deoxy-2′,3′-di-O-acetyl-5-fluorocytidine

C13H16FN3O6CAS 161599-46-8329.28 g/mol

Open in Covalent MOL file
OOOOONFNHNHO
Aryl halideEsterEtherPhenol

Properties

Molecular formula
C13H16FN3O6
Molar mass
329.28 g/mol
Exact mass
329.1023 Da
Melting point
81–83 °C
logP
-0.01Crippen estimate
Polar surface area
123.7 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
3
Stereocentres
R, R, R, Rin SMILES atom order

Identifiers

CAS number
161599-46-8
SMILES
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(=N)nc1O
InChIKey
NWJBWNIUGNXJGO-RPULLILYSA-N
InChI
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

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Names and synonyms

2 names
  • Cytidine, 5′-deoxy-5-fluoro-, 2′,3′-diacetate
  • 2′,3′-Di-O-acetyl-5′-deoxy-5-fluorocytidine

Work with 5′-Deoxy-2′,3′-di-O-acetyl-5-fluorocytidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5′-Deoxy-5-fluorocytidine66335-38-460 % similar 2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine162204-20-850 % similar 5-Fluorocytidine2341-22-247 % similar Emtricitabine143491-57-042 % similar 5-Fluoro-2′-deoxycytidine10356-76-042 % similar Tri-O-acetylguanosine6979-94-840 % similar 1,2,3-Tri-O-acetyl-5-deoxy-β-D-ribofuranose62211-93-238 % similar 2′,3′,5′-Tri-O-acetyluridine4105-38-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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