8-(azepan-1-yl)-7-{2-[(1,3-benzoxazol-2-yl)sulfanyl]ethyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Chemical Structure Depiction of
8-(azepan-1-yl)-7-{2-[(1,3-benzoxazol-2-yl)sulfanyl]ethyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dione
8-(azepan-1-yl)-7-{2-[(1,3-benzoxazol-2-yl)sulfanyl]ethyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Compound characteristics
| Compound ID: | C101-0079 |
| Compound Name: | 8-(azepan-1-yl)-7-{2-[(1,3-benzoxazol-2-yl)sulfanyl]ethyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dione |
| Molecular Weight: | 440.52 |
| Molecular Formula: | C21 H24 N6 O3 S |
| Smiles: | CN1C(NC(c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2o1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.1542 |
| logD: | 4.1542 |
| logSw: | -4.0478 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.584 |
| InChI Key: | BFYHJPYKRFSEEZ-UHFFFAOYSA-N |