chempirical

3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine

C23H19F2N3O6CAS 134790-39-9471.42 g/mol

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HNNOOOOOFFOHN
Alkyl halideEsterEtherPhenol

Properties

Molecular formula
C23H19F2N3O6
Molar mass
471.42 g/mol
Exact mass
471.1242 Da
logP
2.68Crippen estimate
Polar surface area
123.7 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
6
Stereocentres
R, R, Rin SMILES atom order

Identifiers

CAS number
134790-39-9
SMILES
N=c1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(O)n1
InChIKey
ZPUUYUUQQGBHBU-HGHGUNKESA-N
InChI
InChI=1S/C23H19F2N3O6/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)28-12-11-17(26)27-22(28)31/h1-12,16,18,21H,13H2,(H2,26,27,31)/t16-,18-,21-/m1/s1

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Names and synonyms

1 names
  • Cytidine, 2′-deoxy-2′,2′-difluoro-, 3′,5′-dibenzoate

Work with 3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine

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

Cytidine, N-benzoyl-2′-deoxy-2′-fluoro-2′-methyl-, 3′,5′-dibenzoate, (2′R)-817204-32-361 % similar Gemcitabine95058-81-451 % similar Gemcitabine hydrochloride122111-03-949 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate122111-11-949 % similar α-D-Erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate134877-42-249 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate122111-01-745 % similar 2′-Deoxy-2′-fluoro-2′-C-methylcytidine817204-33-443 % similar (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate874638-80-943 % similar

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

Elsewhere

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