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Harnessing RIBOnucleic acid - Small molecules Structures

Compound TG

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)c2ncn([C@@H]3OC[C@H](O[P](O)(O)=O)[C@H]3O)c2N1
  • IUPAC name: 
    (3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl dihydrogen phosphate
  • InChi: 
    InChI=1S/C9H12N5O7P/c10-9-12-6-4(7(16)13-9)11-2-14(6)8-5(15)3(1-20-8)21-22(17,18)19/h2-3,5,8,15H,1H2,(H2,17,18,19)(H3,10,12,13,16)/t3-,5+,8+/m0/s1
  • InChiKey: 
    VUXXJAQCUYFTOP-OTEWCHCRSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6](=[#8]):[#6]2:[#7]:[#6]:[#7](-[#6@@H]3-[#8]-[#6]-[#6@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@H]-3-[#8]):[#6]:2:[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 155289234 PDB Logo TG

RNA-SM complexes

PDB code Deposition date Reference publication
6u89 Sept. 4, 2019 Zhang Wen, Kim Seohyun Chris, Tam Chun Pong, Lelyveld Victor S, Bala Saikat, Chaput John C, Szostak Jack W. 2021. Structural interpretation of the effects of threo-nucleotides on nonenzymatic template-directed polymerization Nucleic Acids Research
6u89 Sept. 4, 2019 Zhang Wen, Kim Seohyun Chris, Tam Chun Pong, Lelyveld Victor S, Bala Saikat, Chaput John C, Szostak Jack W. 2021. Structural interpretation of the effects of threo-nucleotides on nonenzymatic template-directed polymerization Nucleic Acids Research
6u8f Sept. 4, 2019 Zhang Wen, Kim Seohyun Chris, Tam Chun Pong, Lelyveld Victor S, Bala Saikat, Chaput John C, Szostak Jack W. 2021. 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 333.05 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP -1.93
TPSA 185.81
RB 3

Radar chart