HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TG

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)=O)[C@H]3O
  • InChi: 
    InChI=1S/C9H11N5O7P/c10-9-12-6-4(7(16)13-9)11-2-14(6)8-5(15)3(1-20-8)21-22(17,18)19/h2-3,5,8,15H,1H2,(H,17,18,19)(H3,10,12,13,16)/t3-,5+,8+/m0/s1
  • InChiKey: 
    RGZPMPBDCRFFGY-OTEWCHCRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
6u89 Sept. 4, 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
6u89 Sept. 4, 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
6u8f Sept. 4, 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 332.04 g/mol
HBA 10
HBD 4
HBA + HBD
AlogP -1.49
TPSA 182.65
RB 3

Radar chart