methyl 4-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate
Chemical Structure Depiction of
methyl 4-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate
methyl 4-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate
Compound characteristics
| Compound ID: | J095-0145 |
| Compound Name: | methyl 4-{[(9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzoate |
| Molecular Weight: | 330.36 |
| Molecular Formula: | C15 H14 N4 O3 S |
| Smiles: | Cn1c2c(C(NC=N2)=O)nc1SCc1ccc(cc1)C(=O)OC |
| Stereo: | ACHIRAL |
| logP: | 1.3686 |
| logD: | 1.368 |
| logSw: | -2.2904 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.686 |
| InChI Key: | BRPYLVPADKGTHN-UHFFFAOYSA-N |