HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound ANG

Identifiers

  • Canonical SMILES:
    NC1=Nc2[nH]c(N)nc2C(=O)N1
  • IUPAC name:
    2,8-diamino-1,9-dihydro-6H-purin-6-one
  • InChi:
    InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)
  • InChiKey:
    WYDKPTZGVLTYPG-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


95201

CHEMBL8040

RNA-SM complexes

PDB code Deposition date Reference publication
6uc8 Sept. 15, 2019 Matyjasik Michal M., Hall Simone D., Batey Robert T.. . High Affinity Binding of N2-Modified Guanine Derivatives Significantly Disrupts the Ligand Binding Pocket of the Guanine Riboswitch Molecules

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 166.06 g/mol
HBA 5
HBD 4
HBA + HBD
AlogP -1.19
TPSA 126.47
RB 0

Radar chart