HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound 3AT

Identifiers

  • Canonical SMILES:
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
  • IUPAC name:
    3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
  • InChi:
    InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
  • InChiKey:
    NLIHPCYXRYQPSD-BAJZRUMYSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


65562

CHEMBL480329

DB01860

RNA-SM complexes

PDB code Deposition date Reference publication
6tf3 Nov. 13, 2019 Huang Lin, Wang Jia, Lilley David M.J.. . Structure and ligand binding of the ADP-binding domain of the NAD<sup>+</sup> riboswitch RNA

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 491.00 g/mol
HBA 13
HBD 6
HBA + HBD
AlogP -0.60
TPSA 258.90
RB 8

Radar chart