HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound S8L

Identifiers

  • Canonical SMILES: 
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O
  • IUPAC name: 
    1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde
  • InChi: 
    InChI=1S/C10H16NO14P3/c12-4-6-2-1-3-11(6)10-9(14)8(13)7(23-10)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,7-10,13-14H,5H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8-,9-,10?/m1/s1
  • InChiKey: 
    CLXMUGOYLDUWBK-PBVVMKELSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

87396634

RNA-SM complexes

PDB code Deposition date Reference publication
8dh1 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 466.98 g/mol
HBA 10
HBD 6
HBA + HBD
AlogP -0.74
TPSA 231.51
RB 9

Radar chart