HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound X0F

Identifiers

  • Canonical SMILES: 
    NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(=O)N1
  • IUPAC name: 
    2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
  • InChi: 
    InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
  • InChiKey: 
    DJHOBIUAJLDRDQ-UUOKFMHZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

12942934 CHEMBL4447209

RNA-SM complexes

PDB code Deposition date Reference publication
8sy5 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 522.99 g/mol
HBA 13
HBD 8
HBA + HBD
AlogP -2.34
TPSA 299.10
RB 8

Radar chart