HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 6GS

Identifiers

  • Canonical SMILES: 
    C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O
  • IUPAC name: 
    2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
  • InChi: 
    InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
  • InChiKey: 
    VPPLCOBQDZAMRD-VPCXQMTMSA-N
  • SMARTS: 
    [#6]-[#6@@]1(-[#9])-[#6@H](-[#8])-[#6@@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#8]-[#6@H]-1-[#7]1:[#6]:[#6]:[#6](=[#8]):[#7]:[#6]:1=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

23725127 CHEMBL556224

RNA-SM complexes

PDB code Deposition date Reference publication
4wtg Oct. 30, 2014 Appleby Todd C., Perry Jason K., Murakami Eisuke, Barauskas Ona, Feng Joy, Cho Aesop, Fox David, Wetmore Diana R., McGrath Mary E., Ray Adrian S., Sofia Michael J., Swaminathan S., Edwards Thomas E.. . Structural basis for RNA replication by the hepatitis C virus polymerase Science

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 420.01 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP -1.25
TPSA 197.61
RB 6

Radar chart