HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound 218

Identifiers

  • Canonical SMILES:
    Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
  • IUPAC name:
    1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
  • InChi:
    InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
  • InChiKey:
    PZWYDZMWPANLMB-UHFFFAOYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


10803

CHEMBL1229798

RNA-SM complexes

PDB code Deposition date Reference publication
2hop July 14, 2006 Edwards Thomas E., Ferré-D'Amaré Adrian R.. . Crystal Structures of the Thi-Box Riboswitch Bound to Thiamine Pyrophosphate Analogs Reveal Adaptive RNA-Small Molecule Recognition Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 259.16 g/mol
HBA 4
HBD 2
HBA + HBD
AlogP 0.55
TPSA 75.91
RB 4

Radar chart