HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 86S

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O
  • IUPAC name: 
    bis{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate (non-preferred name)
  • InChi: 
    InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(43-17)1-41-46(37,38)45-47(39,40)42-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
  • InChiKey: 
    LFEYGVXBDRXHGF-MHARETSRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135567316

RNA-SM complexes

PDB code Deposition date Reference publication
5ued Jan. 1, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ued Jan. 1, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 708.11 g/mol
HBA 21
HBD 10
HBA + HBD
AlogP -4.09
TPSA 380.85
RB 10

Radar chart