methyl 4-{[(2,9-dimethyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate
Chemical Structure Depiction of
methyl 4-{[(2,9-dimethyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate
methyl 4-{[(2,9-dimethyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate
Compound characteristics
| Compound ID: | J095-0394 |
| Compound Name: | methyl 4-{[(2,9-dimethyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate |
| Molecular Weight: | 344.39 |
| Molecular Formula: | C16 H16 N4 O3 S |
| Smiles: | CC1NC(c2c(N=1)n(C)c(n2)SCc1ccc(cc1)C(=O)OC)=O |
| Stereo: | ACHIRAL |
| logP: | 2.0536 |
| logD: | 2.0527 |
| logSw: | -2.6105 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.586 |
| InChI Key: | WPRMOGULDVXBPX-UHFFFAOYSA-N |