2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine

C₁₉H₂₆FN₃O₈CAS 162204-20-8443.43 g/mol

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Aryl halide Ester Ether

Properties

Molecular formula: C₁₉H₂₆FN₃O₈
Molar mass: 443.43 g/mol
Exact mass: 443.1704 Da
Melting point: 50–51 °C
logP: 1.92Crippen estimate
Polar surface area: 138.5 Å²
H-bond donors / acceptors: 1 / 9
Rotatable bonds: 8
Stereocentres: R, R, R, Rin SMILES atom order

Identifiers

CAS number

162204-20-8

SMILES

CCCCCOC(O)=Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F

InChIKey

WMJHGZFQHPCWQZ-GWBBYGMBSA-N

InChI

InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1

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Names and synonyms

2 names

Cytidine, 5′-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2′,3′-diacetate
Carbamic acid, [1-(2,3-di-O-acetyl-5-deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]-, pentyl ester

Work with 2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine

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

Capecitabine154361-50-971 % similar 5′-Deoxy-2′,3′-di-O-acetyl-5-fluorocytidine161599-46-850 % similar 2′,3′,5′-Tri-O-acetyluridine4105-38-841 % similar (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(4-amino-2-oxo-1,3,5-triazin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate10302-78-039 % similar Doxifluridine3094-09-537 % similar 3′,5′-Di-O-acetyl-5-iodo-2′-deoxyuridine1956-30-534 % similar 2′,3′,5′-Tri-O-acetyl-2-fluoroadenosine15811-32-233 % similar Carmofur61422-45-532 % similar

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

Elsewhere

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