Information card for entry 4501473

Structure parameters

• Formula: C24 H34 F N6 O9 P
• Calculated formula: C24 H34 F N6 O9 P
• SMILES: [C@H](C)(C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@H](n2cnc3c(nc(nc23)N)OC)O1)(C)F)O)Oc1ccccc1.O
• Title of publication: Discovery of PSI-353661, a Novel Purine Nucleotide Prodrug for the Treatment of HCV Infection
• Authors of publication: Chang, Wonsuk; Bao, Donghui; Chun, Byoung-Kwon; Naduthambi, Devan; Nagarathnam, Dhanapalan; Rachakonda, Suguna; Reddy, P. Ganapati; Ross, Bruce S.; Zhang, Hai-Ren; Bansal, Shalini; Espiritu, Christine L.; Keilman, Meg; Lam, Angela M.; Niu, Congrong; Steuer, Holly Micolochick; Furman, Phillip A.; Otto, Michael J.; Sofia, Michael J.
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 130
• a: 10.9918 ± 0.0008 Å
• b: 13.0925 ± 0.0009 Å
• c: 20.357 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2929.6 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No