HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TO1

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
  • IUPAC name: 
    4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
  • InChi: 
    InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
  • InChiKey: 
    XOKJUSAYZUAMGJ-WOUKDFQISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11824 CHEMBL99668 DB13916

RNA-SM complexes

PDB code Deposition date Reference publication
8s8x 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. . SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery []

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 291.10 g/mol
HBA 8
HBD 4
HBA + HBD
AlogP -1.50
TPSA 150.44
RB 2

Radar chart