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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A0I

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
  • InChi: 
    InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(16)11-5)8-7(15)6(14)4(25-8)3-24-27(17,18)12-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)(H2,21,22,23)(H3,12,17,18,19,20)/t4-,6-,7-,8-/m1/s1
  • InChiKey: 
    HVZVBWDHTKBLAI-XVFCMESISA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6](=[#8]):[#7](:[#6]:[#6]:1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#7]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 169489562 PDB Logo A0I

RNA-SM complexes

PDB code Deposition date Reference publication
8psx July 13, 2023 Arragain Benoit, Pelosse Martin, Thompson Albert, Cusack Stephen. 2023. Structural and functional analysis of the minimal orthomyxovirus-like polymerase of Tilapia Lake Virus from the highly diverged Amnoonviridae family Nature Communications
8psz July 13, 2023 Arragain Benoit, Pelosse Martin, Thompson Albert, Cusack Stephen. 2023. Structural and functional analysis of the minimal orthomyxovirus-like polymerase of Tilapia Lake Virus from the highly diverged Amnoonviridae family Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 482.00 g/mol
HBA 11
HBD 8
HBA + HBD
AlogP -2.64
TPSA 273.22
RB 8

Radar chart