Information card for entry 7249172

Structure parameters

• Chemical name: (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-(3-methoxyphenyl)tetrahydrofuran-2-carboxamide
• Formula: C17 H18 N6 O5
• Calculated formula: C17 H18 N6 O5
• Title of publication: Discovery of highly potent SARS-CoV-2 nsp14 methyltransferase inhibitors based on adenosine 5′-carboxamides
• Authors of publication: Kocek, Hugo; Chalupská, Dominika; Dejmek, Milan; Dvořáková, Alexandra; Zgarbová, Michala; Šála, Michal; Chalupský, Karel; Krafčíková, Petra; Otava, Tomáš; Drexler, Matus; Procházková, Eliška; Klepetářová, Blanka; Štefek, Milan; Kozic, Ján; Mertlíková-Kaiserová, Helena; Boura, Evzen; Weber, Jan; Nencka, Radim
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 7.1764 ± 0.0002 Å
• b: 13.7285 ± 0.0003 Å
• c: 9.1307 ± 0.0002 Å
• α: 90°
• β: 106.208 ± 0.0006°
• γ: 90°
• Cell volume: 863.81 ± 0.04 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for all reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections included in the refinement: 0.0242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0166
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No