(2R,3R,4S,5R)-2-(6-(4-METHYL-BENZYLAMINO)-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 GSNRZPKLEWMHHM-SCFUHWHPSA-N
Smiles Cc1ccc(CNc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
InChI
InChI=1S/C18H21N5O4/c1-10-2-4-11(5-3-10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N5O4
Molecular Weight 371.39
AlogP 0.74
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 125.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Toxoplasma gondii
- 10495.42-10500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL389707
PubChem 10022108
SureChEMBL SCHEMBL638859
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