Information card for entry 7240541

Structure parameters

• Common name: carbocyclic nucleoside
• Chemical name: (1S,2R,3R,5R)-5-(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylenecyclopentane-1,2-diol
• Formula: C14 H17 Cl N4 O3
• Calculated formula: C14 H17 Cl N4 O3
• SMILES: Clc1c2c(ncnc2N)n([C@@H]2C(=C)[C@@]([C@@H](O)[C@H]2O)(CO)C)c1
• Title of publication: Synthesis and anti-HBV activity of carbocyclic nucleoside hybrids with salient features of entecavir and aristeromycin
• Authors of publication: Samunuri, Ramakrishnamraju; Toyama, Masaaki; Pallaka, Renuka Sivasankar; Neeladri, Seshubabu; Jha, Ashok Kumar; Baba, Masanori; Bal, Chandralata
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2020
• a: 8.6168 ± 0.0004 Å
• b: 6.7974 ± 0.0003 Å
• c: 13.2395 ± 0.0005 Å
• α: 90°
• β: 99.344 ± 0.004°
• γ: 90°
• Cell volume: 765.17 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No