methyl 2-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate
Chemical Structure Depiction of
methyl 2-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate
methyl 2-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate
Compound characteristics
| Compound ID: | 8009-6573 |
| Compound Name: | methyl 2-{2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate |
| Molecular Weight: | 417.44 |
| Molecular Formula: | C18 H19 N5 O5 S |
| Smiles: | CN1C(c2c(nc(n2C)SCC(Nc2ccccc2C(=O)OC)=O)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.8072 |
| logD: | 1.7942 |
| logSw: | -2.6584 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 87.722 |
| InChI Key: | LTNYRMYSSVGRET-UHFFFAOYSA-N |