HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound Q1V

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@H]3O
  • IUPAC name: 
    2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
  • InChi: 
    InChI=1S/C21H25N13O12P2/c22-19-27-13-9(15(37)29-19)25-5-31(13)17-11(35)7(3-43-17)45-47(39,40)33-1-2-34(21(33)24)48(41,42)46-8-4-44-18(12(8)36)32-6-26-10-14(32)28-20(23)30-16(10)38/h1-2,5-8,11-12,17-18,24,35-36H,3-4H2,(H8,22,23,27,28,29,30,37,38,39,40,41,42)/p+1/t7-,8-,11+,12+,17+,18+/m0/s1
  • InChiKey: 
    ZVPUVGSJWNSRDP-QIHYXNHISA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

155289235

RNA-SM complexes

PDB code Deposition date Reference publication
6u8u Sept. 5, 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
6u8u Sept. 5, 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 714.13 g/mol
HBA 20
HBD 9
HBA + HBD
AlogP -3.77
TPSA 365.99
RB 8

Radar chart