5′-Deoxy-5-fluorocytidine

C₉H₁₂FN₃O₄CAS 66335-38-4245.21 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Phenol

Properties

Molecular formula: C₉H₁₂FN₃O₄
Molar mass: 245.21 g/mol
Exact mass: 245.0812 Da
Melting point: 134–136 °C
logP: -1.15Crippen estimate
Polar surface area: 111.6 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 1
Stereocentres: R, R, R, Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H350 May cause cancer66.7% of notifiers
H351 Suspected of causing cancer33.3% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H411 Toxic to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 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

66335-38-4

SMILES

C[C@H]1O[C@@H](n2cc(F)c(=N)nc2O)[C@H](O)[C@@H]1O

InChIKey

YSNABXSEHNLERR-ZIYNGMLESA-N

InChI

InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Cytidine, 5′-deoxy-5-fluoro-
5′-DFCR

Work with 5′-Deoxy-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-Fluorocytidine2341-22-269 % similar 5′-Deoxy-2′,3′-di-O-acetyl-5-fluorocytidine161599-46-860 % similar Doxifluridine3094-09-559 % similar 5-Methylcytidine2140-61-651 % similar Emtricitabine143491-57-048 % similar Capecitabine154361-50-943 % similar 5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine910129-15-642 % similar 5′-Deoxyadenosine4754-39-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2′-Deoxy-2′-fluorocytidine10212-20-1 5-Fluoro-2'-deoxycytidine10356-76-0 3'-Fluoro-3'-deoxycytidine123402-20-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook