2-{8-[4-(3-hydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Chemical Structure Depiction of
2-{8-[4-(3-hydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
2-{8-[4-(3-hydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1)
Compound characteristics
| Compound ID: | D090-0112 |
| Compound Name: | 2-{8-[4-(3-hydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate--hydrogen chloride (1/1) |
| Molecular Weight: | 597.07 |
| Molecular Formula: | C26 H36 N6 O8 |
| Salt: | HCl |
| Smiles: | CN1C(N(CCOC(c2cc(c(c(c2)OC)OC)OC)=O)C(c2c1nc(N1CCN(CCCO)CC1)n2C)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.139 |
| logD: | -0.6488 |
| logSw: | -1.8602 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 111.192 |
| InChI Key: | ZFACIJIDKWTGMF-UHFFFAOYSA-N |