HuagongsheHuagongshe Chemistry Print Report · For research reference only
8-[3-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)propyl]-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione
8-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3,7-trimethyl-pur ine-2,6-dione · 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-[3-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl]-
![8-[3-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)propyl]-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione molecular structure](/img/chemical/229727.png)
Identifiers & Physical Properties
| CAS No. | 7252-38-2 |
|---|---|
| Molecular formula | C18H22N8O4 |
| Average molar mass | 414.4 g/mol |
| Monoisotopic mass | 414.17640121 g/mol |
| SMILES | Cn1c(=O)c2[nH]c(CCCc3nc4c(c(=O)n(C)c(=O)n4C)n3C)nc2n(C)c1=O |
| InChIKey | UGLNWWGMHZEWGJ-UHFFFAOYSA-N |
| PubChem CID | 229727 |
| ChEMBL | CHEMBL4583111 |
| DTXSID | DTXSID70281960 |
Chemical & Physical Properties
| XLogP | -0.1 |
|---|---|
| Topological polar surface area | 128 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 4 |
| Heavy atoms | 30 |
| Formal charge | 0 |
| Complexity | 777 |
| Boiling point | 755.3±70.0 °C(Predicted) |
| Density | 1.58±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 8.97±0.70(Predicted) |