3-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Chemical Structure Depiction of
3-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
3-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Compound characteristics
| Compound ID: | D090-0120 |
| Compound Name: | 3-{8-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1) |
| Molecular Weight: | 597.07 |
| Molecular Formula: | C26 H36 N6 O8 |
| Salt: | HCl |
| Smiles: | CN1C(N(CCCOC(c2cc(c(c(c2)OC)OC)OC)=O)C(c2c1nc(N1CCN(CC1)CCO)n2C)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.4981 |
| logD: | 0.6213 |
| logSw: | -1.8804 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 111.192 |
| InChI Key: | YEFLMCOZJOHROX-UHFFFAOYSA-N |