methyl 4-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]benzoate
Chemical Structure Depiction of
methyl 4-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]benzoate
methyl 4-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]benzoate
Compound characteristics
| Compound ID: | 8015-1258 |
| Compound Name: | methyl 4-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]benzoate |
| Molecular Weight: | 527.99 |
| Molecular Formula: | C24 H22 Cl N5 O5 S |
| Smiles: | CN1C(c2c(nc(n2Cc2ccc(cc2)[Cl])SCC(Nc2ccc(cc2)C(=O)OC)=O)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5467 |
| logD: | 4.5466 |
| logSw: | -4.7307 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 87.338 |
| InChI Key: | LUKDDARFPPJGRM-UHFFFAOYSA-N |