HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound DZ4

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
  • IUPAC name: 
    2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
  • InChi: 
    InChI=1S/C10H17N6O11P3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(26-7)2-25-28(18,19)15-29(20,21)27-30(22,23)24/h3-7,17H,1-2H2,(H2,11,12,13)(H2,22,23,24)(H3,15,18,19,20,21)/t5-,6+,7+/m0/s1
  • InChiKey: 
    WKIPJDSLGCBQCU-RRKCRQDMSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

465707

RNA-SM complexes

PDB code Deposition date Reference publication
7m7m March 28, 2021 Gregory Mark T., Gao Yang, Cui Qiang, Yang Wei. . Multiple deprotonation paths of the nucleophile 3′-OH in the DNA synthesis reaction Proceedings of the National Academy of Sciences
7m7r March 28, 2021 Gregory Mark T., Gao Yang, Cui Qiang, Yang Wei. . Multiple deprotonation paths of the nucleophile 3′-OH in the DNA synthesis reaction Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 490.02 g/mol
HBA 11
HBD 7
HBA + HBD
AlogP -1.03
TPSA 261.70
RB 8

Radar chart