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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
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:2:[#6](=[#8]):[#7]:1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#6]-[#6@H]2-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-2-[#8])-[#7]2:[#6]:[#7]:[#6]3:[#6](=[#8]):[#7]:[#6](:[#7]:[#6]:2:3)-[#7])-[#6@@H](-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 135567316 PDB Logo 86S

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.. 2017. 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.. 2017. 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 19
HBD 10
HBA + HBD
AlogP -4.09
TPSA 380.85
RB 10

Radar chart