HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 5GS

Identifiers

  • Canonical SMILES: 
    C[C@@]1(O)[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'-C-methyluridine 5'-(trihydrogen diphosphate)
  • InChi: 
    InChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
  • InChiKey: 
    LFWWNDZBFDONAW-VPCXQMTMSA-N
  • SMARTS: 
    [#6]-[#6@@]1(-[#8])-[#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

192502

RNA-SM complexes

PDB code Deposition date Reference publication
4wtf 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 418.02 g/mol
HBA 9
HBD 6
HBA + HBD
AlogP -2.23
TPSA 217.84
RB 6

Radar chart