5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine

C₁₅H₂₂FN₃O₆CAS 910129-15-6359.35 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carbamate Ether

Properties

Molecular formula: C₁₅H₂₂FN₃O₆
Molar mass: 359.35 g/mol
Exact mass: 359.1493 Da
logP: 0.62Crippen estimate
Polar surface area: 122.9 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 5
Stereocentres: R, R, S, Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H350 May cause cancer100% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

910129-15-6

SMILES

CCC(C)COC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O

InChIKey

WBAXSXXYPPILCT-DGHYOTGBSA-N

InChI

InChI=1S/C15H22FN3O6/c1-4-7(2)6-24-15(23)18-12-9(16)5-19(14(22)17-12)13-11(21)10(20)8(3)25-13/h5,7-8,10-11,13,20-21H,4,6H2,1-3H3,(H,17,18,22,23)/t7?,8-,10-,11-,13-/m1/s1

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Names and synonyms

1 names

5'-Deoxy-5-fluoro-N-[(2-methylbutoxy)carbonyl]cytidine

Work with 5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)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

Capecitabine-2',3'-cyclic carbonate921769-65-557 % similar Doxifluridine3094-09-555 % similar 5′-Deoxy-5-fluorocytidine66335-38-442 % similar 5-Fluorouridine316-46-140 % similar 2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine162204-20-839 % similar Molnupiravir2492423-29-536 % similar 5-Methyluridine1463-10-133 % similar 1-Beta-D-Arabinofuranosyl-5-methyl-2,4(1H,3H)-pyrimidinedione605-23-233 % similar

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

Same formula

Capecitabine154361-50-9

Elsewhere

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