methyl 5-chloro-2-{3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamido}benzoate
Chemical Structure Depiction of
methyl 5-chloro-2-{3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamido}benzoate
methyl 5-chloro-2-{3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamido}benzoate
Compound characteristics
| Compound ID: | M107-0358 |
| Compound Name: | methyl 5-chloro-2-{3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamido}benzoate |
| Molecular Weight: | 465.91 |
| Molecular Formula: | C19 H20 Cl N5 O5 S |
| Smiles: | CN1C(c2c(N(C)C1=O)n(C)c(n2)SCCC(Nc1ccc(cc1C(=O)OC)[Cl])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.6451 |
| logD: | 1.9053 |
| logSw: | -3.6326 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 87.665 |
| InChI Key: | XAZZWKZSKFIFRQ-UHFFFAOYSA-N |