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Harnessing RIBOnucleic acid - Small molecules Structures

Compound DST

Identifiers

  • Canonical SMILES: 
    CC(C)=CCS[P](O)(=O)O[P](O)(O)=O
  • IUPAC name: 
    S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate
  • InChi: 
    InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
  • InChiKey: 
    ZWFWSISPSBLNGO-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#6](-[#6])=[#6]-[#6]-[#16]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 448399 PDB Logo DST DrugBank Logo DB02270

RNA-SM complexes

PDB code Deposition date Reference publication
2zxu Jan. 7, 2009 Chimnaronk Sarin, Forouhar Farhad, Sakai Junichi, Yao Min, Tron Cecile M., Atta Mohamed, Fontecave Marc, Hunt John F., Tanaka Isao. 2009. Snapshots of Dynamics in Synthesizing N6-Isopentenyladenosine at the tRNA Anticodon Biochemistry
3epk Sept. 29, 2008 Zhou Chun, Huang Raven H.. 2008. Crystallographic snapshots of eukaryotic dimethylallyltransferase acting on tRNA: Insight into tRNA recognition and reaction mechanism Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 261.98 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP 1.90
TPSA 104.06
RB 5

Radar chart