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Harnessing RIBOnucleic acid - Small molecules Structures

Compound 9SO

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H]4O)[C@@H](O)[C@H]3O
  • IUPAC name: 
    [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-3,5-dihydroxy-4-(phosphonooxy)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
  • InChi: 
    InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(15(24)35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
  • InChiKey: 
    MWRFFSMPOUTGDW-KEOHHSTQSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#6]-[#6@H]2-[#8]-[#6@@H](-[#8])-[#6@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H]-2-[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 169408431 PDB Logo 9SO

RNA-SM complexes

PDB code Deposition date Reference publication
8tg4 July 12, 2023 Jacewicz Agata, Dantuluri Swathi, Shuman Stewart. 2023. Structural basis for Tpt1-catalyzed 2′-PO 4 transfer from RNA and NADP(H) to NAD + Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 639.04 g/mol
HBA 17
HBD 9
HBA + HBD
AlogP -3.17
TPSA 338.05
RB 11

Radar chart