HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound X0O

Identifiers

  • Canonical SMILES: 
    CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=NC1=O)N
  • InChi: 
    InChI=1S/C10H18N3O14P3/c1-13-2-4(9(11)12-10(13)16)8-7(15)6(14)5(25-8)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-8,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1
  • InChiKey: 
    JCPRKVWIOJLDIF-XUTVFYLZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

169489567

RNA-SM complexes

PDB code Deposition date Reference publication
8sy7 May 24, 2023 Oh Juntaek, Shan Zelin, Hoshika Shuichi, Xu Jun, Chong Jenny, Benner Steven A., Lyumkis Dmitry, Wang Dong. . A unified Watson-Crick geometry drives transcription of six-letter expanded DNA alphabets by E. coli RNA polymerase Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 497.00 g/mol
HBA 12
HBD 7
HBA + HBD
AlogP -2.13
TPSA 270.42
RB 8

Radar chart