Information card for entry 1553250

Structure parameters

• Formula: C23 H31 F N3 O10 P
• Calculated formula: C23 H29 F N3 O10 P
• SMILES: [P@@](=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(F)=C2)C[C@@H]1O)(OCc1ccccc1C)N[C@@H](C)C(=O)OC(C)C.O
• Title of publication: Discovery of an Orally Active and Liver-Targeted Prodrug of 5-Fluoro-2'-Deoxyuridine for the Treatment of Hepatocellular Carcinoma.
• Authors of publication: Peng, Youmei; Yu, Wenquan; Li, Ertong; Kang, Jinfeng; Wang, Yafeng; Yang, Qinghua; Liu, Bingjie; Zhang, Jingmin; Li, Longyu; Wu, Jie; Jiang, Jinhua; Wang, Qingduan; Chang, Junbiao
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2016
• Journal volume: 59
• Journal issue: 8
• Pages of publication: 3661 - 3670
• a: 30.024 ± 0.006 Å
• b: 7.0591 ± 0.0014 Å
• c: 13.29 ± 0.003 Å
• α: 90°
• β: 101.32 ± 0.03°
• γ: 90°
• Cell volume: 2761.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.1289
• Weighted residual factors for significantly intense reflections: 0.3587
• Weighted residual factors for all reflections included in the refinement: 0.3814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No