2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
Chemical Structure Depiction of
2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
Compound characteristics
| Compound ID: | J095-0050 |
| Compound Name: | 2-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile |
| Molecular Weight: | 297.34 |
| Molecular Formula: | C14 H11 N5 O S |
| Smiles: | Cn1c2c(C(NC=N2)=O)nc1SCc1ccccc1C#N |
| Stereo: | ACHIRAL |
| logP: | 1.3579 |
| logD: | 1.3573 |
| logSw: | -2.4535 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.568 |
| InChI Key: | XRTKGYCXWCWEIQ-UHFFFAOYSA-N |