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Harnessing RIBOnucleic acid - Small molecules Structures

Compound WSB

Identifiers

  • Canonical SMILES: 
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
  • IUPAC name: 
    5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
  • InChi: 
    InChI=1S/C10H17N2O14P3/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(25-9)3-24-27(17,18)4-28(19,20)26-29(21,22)23/h1-2,5,7-9,14-15H,3-4H2,(H,17,18)(H,19,20)(H,11,13,16)(H2,21,22,23)/t5-,7-,8-,9-/m1/s1
  • InChiKey: 
    UJLGWNDCUWVLAK-ZOQUXTDFSA-N
  • SMARTS: 
    [#8]-[#6@H]1-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-1-[#6]-[#8]-[#15](-[#8])(=[#8])-[#6]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#7]1:[#6]:[#6]:[#6](=[#8]):[#7]:[#6]:1=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 154724555 PDB Logo WSB

RNA-SM complexes

PDB code Deposition date Reference publication
8sq9 May 4, 2023 Small Gabriel I., Fedorova Olga, Olinares Paul Dominic B., Chandanani Joshua, Banerjee Anoosha, Choi Young Joo, Molina Henrik, Chait Brian T., Darst Seth A., Campbell Elizabeth A.. 2023. Structural and functional insights into the enzymatic plasticity of the SARS-CoV-2 NiRAN domain Molecular Cell

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 481.99 g/mol
HBA 10
HBD 7
HBA + HBD
AlogP -2.39
TPSA 255.14
RB 8

Radar chart