chempirical

Cytidine, N-benzoyl-2′-deoxy-2′-fluoro-2′-methyl-, 3′,5′-dibenzoate, (2′R)-

C31H26FN3O7CAS 817204-32-3571.56 g/mol

Open in Covalent MOL file
FOOOOONNONOH
Alkyl halideEsterEtherPhenol

Properties

Molecular formula
C31H26FN3O7
Molar mass
571.56 g/mol
Exact mass
571.1755 Da
Melting point
241 °C
logP
4.04Crippen estimate
Polar surface area
129.3 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
7
Stereocentres
R, R, R, Rin SMILES atom order

Identifiers

CAS number
817204-32-3
SMILES
C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=NC(=O)c2ccccc2)nc1O
InChIKey
MXEQSUUFNWPUJH-RDWHIKKYSA-N
InChI
InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1

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Work with Cytidine, N-benzoyl-2′-deoxy-2′-fluoro-2′-methyl-, 3′,5′-dibenzoate, (2′R)-

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

3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine134790-39-961 % similar N-Benzoylcytidine13089-48-049 % similar N4-Benzoyl-2′-deoxycytidine4836-13-947 % similar N-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine67219-55-046 % similar (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate874638-80-943 % similar 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose15397-15-643 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate122111-11-942 % similar α-D-Erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate134877-42-242 % similar

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

Elsewhere

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