HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EQ1

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@@H](O)[C@H]3O
  • IUPAC name: 
    2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name)
  • InChi: 
    InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
  • InChiKey: 
    NQKWYRRUFGLPHK-XPWFQUROSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

134129107

RNA-SM complexes

PDB code Deposition date Reference publication
6c8e Jan. 24, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife
6c8e Jan. 24, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife
6c8k Jan. 24, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife
6c8k Jan. 24, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife
6c8l Jan. 25, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife
6c8l Jan. 25, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife
6c8m Jan. 25, 2018 Zhang Wen, Walton Travis, Li Li, Szostak Jack W. . Crystallographic observation of nonenzymatic RNA primer extension eLife

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 774.15 g/mol
HBA 22
HBD 11
HBA + HBD
AlogP -5.04
TPSA 406.45
RB 10

Radar chart