2-{[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
Chemical Structure Depiction of
2-{[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
2-{[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile
Compound characteristics
| Compound ID: | 4004-0218 |
| Compound Name: | 2-{[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile |
| Molecular Weight: | 341.39 |
| Molecular Formula: | C16 H15 N5 O2 S |
| Smiles: | CN1C(c2c(nc(n2C)SCc2ccccc2C#N)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.4871 |
| logD: | 2.4871 |
| logSw: | -2.809 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 61.153 |
| InChI Key: | GPIWLDXLOGEKOQ-UHFFFAOYSA-N |