2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Chemical Structure Depiction of
2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Compound characteristics
| Compound ID: | D090-0122 |
| Compound Name: | 2-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1) |
| Molecular Weight: | 583.04 |
| Molecular Formula: | C25 H34 N6 O8 |
| Salt: | HCl |
| Smiles: | CN1C(c2c(nc(N3CCN(CC3)CCO)n2CCOC(c2cc(c(c(c2)OC)OC)OC)=O)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.7264 |
| logD: | 0.8496 |
| logSw: | -2.0605 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 110.148 |
| InChI Key: | QBZPGVMECXYQJL-UHFFFAOYSA-N |