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Harnessing RIBOnucleic acid - Small molecules Structures

Compound SGV

Identifiers

  • Canonical SMILES: 
    NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13
  • IUPAC name: 
    4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
  • InChi: 
    InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
  • InChiKey: 
    OBZJZDHRXBKKTJ-JTFADIMSSA-N
  • SMARTS: 
    [#7]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6@@H]2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H]-2-[#8]):[#6]2:[#7]:[#6]:[#7]:[#6](-[#7]):[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 14978 ChEMBL Logo CHEMBL101892 PDB Logo SGV

RNA-SM complexes

PDB code Deposition date Reference publication
8s8w March 7, 2024 Kremling Viviane, Falke Sven, Fernández-García Yaiza, Ehrt Christiane, Kiene Antonia, Klopprogge Bjarne, Scheer Emilie, Barthels Fabian, Middendorf Philipp, Kühn Sebastian, Günther Stephan, Rarey Matthias, Chapman Henry N, Oberthür Dominik, Sprenger Janina. 2024. SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery preprint (eLife)

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 309.11 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP -2.28
TPSA 169.74
RB 3

Radar chart