((2R,3R,4S,5R)-3-(Benzoyloxy)-5-(6-chloro-9H-purin-9-yl)-4-fluorotetrahydrofuran-2-yl)methyl benzoate

C₂₄H₁₈ClFN₄O₅CAS 135473-15-3496.88 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester Ether

Properties

Molecular formula: C₂₄H₁₈ClFN₄O₅
Molar mass: 496.88 g/mol
Exact mass: 496.0950 Da
logP: 3.80Crippen estimate
Polar surface area: 105.4 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 6
Stereocentres: R, R, S, Rin SMILES atom order

Identifiers

CAS number

135473-15-3

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C3N=CN=C4Cl)F)OC(=O)C5=CC=CC=C5

InChIKey

UUXIUBHNOYWBNO-ZRAXVTTISA-N

InChI

InChI=1S/C24H18ClFN4O5/c25-20-18-21(28-12-27-20)30(13-29-18)22-17(26)19(35-24(32)15-9-5-2-6-10-15)16(34-22)11-33-23(31)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,22H,11H2/t16-,17+,19-,22-/m1/s1

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Names and synonyms

1 names

6-Chloropurine -9-beta-D-(3',5'-di-O-benzoyl-2'-deoxy-2'-fluoro)arabinoriboside

Work with ((2R,3R,4S,5R)-3-(Benzoyloxy)-5-(6-chloro-9H-purin-9-yl)-4-fluorotetrahydrofuran-2-yl)methyl benzoate

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

N6,N6-Dibenzoyl-3',5'-O-dibenzoyl-2'-deoxyadenosine105791-57-949 % similar N6-Benzoyl-2'-fluoro-2'-deoxyadenosine136834-20-346 % similar 6-Chloro-9-ribofuranosyl-9H-purine2004-06-042 % similar 6-Chloropurine riboside5399-87-142 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-542 % similar (2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2-amino-6-chloro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate16321-99-641 % similar 2′,3′,5′-Tri-O-acetylinosine3181-38-241 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose6974-32-941 % similar

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

Elsewhere

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