HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1DCZ

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(ccc12)[C@@H]3O[C@](F)(CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  • IUPAC name: 
    [(2S,3S,4R,5R)-5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (non-preferred name)
  • InChi: 
    InChI=1S/C11H14FN4O7P/c12-11(3-22-24(19,20)21)7(18)6(17)10(23-11)16-2-1-5-8(13)14-4-15-9(5)16/h1-2,4,6-7,10,17-18H,3H2,(H2,13,14,15)(H2,19,20,21)/t6-,7+,10-,11-/m1/s1
  • InChiKey: 
    HLGBNZPYXFQXAX-LRMGWDNHSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#6]:[#6]:1:2)-[#6@@H]1-[#8]-[#6@](-[#9])(-[#6]-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

178348687

RNA-SM complexes

PDB code Deposition date Reference publication
12sn April 16, 2026 Walker Simon M., Loutan Arlo J., Tchesnokov Egor P., Kocincova Dana, Gordon Calvin J., Escobedo Ruby A., Jackson Nathaniel, Vogel Olivia A., Morsheimer Kim, Park Suncheol, Gharpure Anant, Urbano Ixchel, Heacock Mina, Cheng Zhong, Pathak Kushboo, Wolff Karen C., Huerta Lauren, Bakowski Malina A., Riva Laura, Gupta Anil K., Yu Chenguang, Das Kalyan, Martinez-Sobrido Luis, Basler Christopher F., Davey Robert, Wilson Ian A., Ward Andrew B., Chanda Sumit, Chatterjee Arnab K., Götte Matthias. . Substrate and target selectivity of 4′-fluoroadenosine against viral and host polymerases []

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 364.06 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP -0.96
TPSA 173.18
RB 4

Radar chart