HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound N5C

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
  • IUPAC name: 
    5-nitrocytidine 5'-(tetrahydrogen triphosphate)
  • InChi: 
    InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
  • InChiKey: 
    FDSJHYVWUMETJX-UAKXSSHOSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16090350 CHEMBL609725

RNA-SM complexes

PDB code Deposition date Reference publication
3bsn Dec. 26, 2007 Zamyatkin Dmitry F., Parra Francisco, Alonso José M. Martín, Harki Daniel A., Peterson Blake R., Grochulski Pawel, Ng Kenneth K.-S.. . Structural Insights into Mechanisms of Catalysis and Inhibition in Norwalk Virus Polymerase Journal of Biological Chemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 527.97 g/mol
HBA 14
HBD 7
HBA + HBD
AlogP -2.30
TPSA 313.56
RB 9

Radar chart