HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound S96

Identifiers

  • Canonical SMILES: 
    O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc23)c4sccc4
  • IUPAC name: 
    (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
  • InChi: 
    InChI=1S/C15H18N3O13P3S/c19-12-9(6-28-33(24,25)31-34(26,27)30-32(21,22)23)29-15(13(12)20)18-7-17-11-8(3-4-16-14(11)18)10-2-1-5-35-10/h1-5,7,9,12-13,15,19-20H,6H2,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,12-,13-,15-/m1/s1
  • InChiKey: 
    SAOUNFXHOUBCDP-QGMIFYJMSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

87396218

RNA-SM complexes

PDB code Deposition date Reference publication
8dh4 June 24, 2022 Oh Juntaek, Kimoto Michiko, Xu Haoqing, Chong Jenny, Hirao Ichiro, Wang Dong. . Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase Nature Communications
8dh4 June 24, 2022 Oh Juntaek, Kimoto Michiko, Xu Haoqing, Chong Jenny, Hirao Ichiro, Wang Dong. . Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 572.98 g/mol
HBA 12
HBD 6
HBA + HBD
AlogP 1.12
TPSA 240.22
RB 9

Radar chart