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Harnessing RIBOnucleic acid - Small molecules Structures

Compound UDP

Identifiers

  • Canonical SMILES: 
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
  • IUPAC name: 
    uridine 5'-(trihydrogen diphosphate)
  • InChi: 
    InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
  • InChiKey: 
    XCCTYIAWTASOJW-XVFCMESISA-N
  • SMARTS: 
    [#8]-[#6@H]1-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-1-[#6]-[#8]-[#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 146015339 ChEMBL Logo CHEMBL130266 PDB Logo UDP DrugBank Logo DB03435

RNA-SM complexes

PDB code Deposition date Reference publication
4wta Oct. 29, 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.. 2015. Structural basis for RNA replication by the hepatitis C virus polymerase Science
4wtl 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.. 2015. Structural basis for RNA replication by the hepatitis C virus polymerase Science
4wtm 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.. 2015. 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 404.00 g/mol
HBA 9
HBD 6
HBA + HBD
AlogP -2.62
TPSA 217.84
RB 6

Radar chart