HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound PYI

Identifiers

  • Canonical SMILES: 
    Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
  • IUPAC name: 
    1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium
  • InChi: 
    InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
  • InChiKey: 
    ZHKSTKOYQKNDSJ-UHFFFAOYSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5327150 DB04768

RNA-SM complexes

PDB code Deposition date Reference publication
3d2v May 9, 2008 Thore Stéphane, Frick Christian, Ban Nenad. . Structural Basis of Thiamine Pyrophosphate Analogues Binding to the Eukaryotic Riboswitch Journal of the American Chemical Society
3d2v May 9, 2008 Thore Stéphane, Frick Christian, Ban Nenad. . Structural Basis of Thiamine Pyrophosphate Analogues Binding to the Eukaryotic Riboswitch Journal of the American Chemical Society

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.09 g/mol
HBA 7
HBD 4
HBA + HBD
AlogP 0.78
TPSA 168.97
RB 8

Radar chart