7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
Chemical Structure Depiction of
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
Compound characteristics
| Compound ID: | 1863-0972 |
| Compound Name: | 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione |
| Molecular Weight: | 545.96 |
| Molecular Formula: | C23 H20 Cl N5 O7 S |
| Smiles: | CN1C(NC(c2c1nc(n2CC(COc1ccc(cc1)[Cl])O)SCC(c1ccc(cc1)[N+]([O-])=O)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.864 |
| logD: | 3.8638 |
| logSw: | -4.3592 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 122.676 |
| InChI Key: | ZKZXBXIMGAXYHP-INIZCTEOSA-N |