HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HF4

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O
  • IUPAC name: 
    4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
  • InChi: 
    InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
  • InChiKey: 
    PCDQPRRSZKQHHS-CCXZUQQUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

25774 CHEMBL3417290

RNA-SM complexes

PDB code Deposition date Reference publication
9blf April 30, 2024 Xiao Ziyang, Das Arnab, Jain Abha, Anderson Thomas K., Cameron Craig E., Arnold Jamie J., Dulin David, Kirchdoerfer Robert N.. . Incorporation of arabinose-CTP and arabinose-UTP inhibits viral polymerases by inducing long pauses Journal of Biological Chemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 482.99 g/mol
HBA 12
HBD 7
HBA + HBD
AlogP -2.21
TPSA 270.42
RB 8

Radar chart