HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound C5P

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
  • IUPAC name: 
    5'-cytidylic acid
  • InChi: 
    InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
  • InChiKey: 
    IERHLVCPSMICTF-XVFCMESISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

6131 CHEMBL307679 DB03403

RNA-SM complexes

PDB code Deposition date Reference publication
6u7y Sept. 3, 2019 Zhang Wen, Kim Seohyun Chris, Tam Chun Pong, Lelyveld Victor S, Bala Saikat, Chaput John C, Szostak Jack W. . Structural interpretation of the effects of threo-nucleotides on nonenzymatic template-directed polymerization Nucleic Acids Research
6u7z Sept. 3, 2019 Zhang Wen, Kim Seohyun Chris, Tam Chun Pong, Lelyveld Victor S, Bala Saikat, Chaput John C, Szostak Jack W. . Structural interpretation of the effects of threo-nucleotides on nonenzymatic template-directed polymerization Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 323.05 g/mol
HBA 9
HBD 5
HBA + HBD
AlogP -2.45
TPSA 177.36
RB 4

Radar chart