(2R,3R,4S,5R)-2-(6-(2,4-DIMETHOXYBENZYLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)-TETRAHYDROFURAN-3,4-DIOL

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YKDDUEGSPYGUDM-NVQRDWNXSA-N
Smiles COc1ccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(OC)c1
InChI
InChI=1S/C19H23N5O6/c1-28-11-4-3-10(12(5-11)29-2)6-20-17-14-18(22-8-21-17)24(9-23-14)19-16(27)15(26)13(7-25)30-19/h3-5,8-9,13,15-16,19,25-27H,6-7H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N5O6
Molecular Weight 417.42
AlogP 0.23
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 144.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 8700-8709.64 - - -

Cross References

Resources Reference
ChEMBL CHEMBL225840
PubChem 10251389
SureChEMBL SCHEMBL640189
CONTENTS