HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound TEP

Identifiers

  • Canonical SMILES:
    CN1C(=O)N(C)c2nc[nH]c2C1=O
  • IUPAC name:
    1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • InChi:
    InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
  • InChiKey:
    ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


2153

CHEMBL190

DB00277

RNA-SM complexes

PDB code Deposition date Reference publication
1eht March 20, 1997 Zimmermann Grant R., Jenison Robert D., Wick Catherine L., Simorre Jean-Pierre, Pardi Arthur. . Interlocking structural motifs mediate molecular discrimination by a theophylline-binding RNA Nature Structural Biology
1o15 Oct. 21, 2002 Clore G. Marius, Kuszewski John. . Improving the Accuracy of NMR Structures of RNA by Means of Conformational Database Potentials of Mean Force as Assessed by Complete Dipolar Coupling Cross-Validation Journal of the American Chemical Society

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 180.07 g/mol
HBA 5
HBD 1
HBA + HBD
AlogP -1.04
TPSA 72.68
RB 0

Radar chart