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IUPAC1,3-dimethyl-7H-purine-2,6-dione
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C7H8N4O2 | — | pubchem |
| Molecular weight | 180.17 | g/mol | chembl |
| 180.16 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Density | g/cm³ | — | pubchem |
| LogP (experimental) | log Kow = - 0.02 | — | pubchem |
| Melting point | 522 to 525 °F (NTP, 1992) | — | pubchem |
| Vapor pressure | negligible | — | pubchem |
| Water solubility | 1 to 5 mg/mL at 70.7 °F (NTP, 1992) | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | -1.04 | — | chembl |
| XLogP | 0 | — | pubchem |
| MolLogP (Crippen) | -1.04 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 5 | — | chembl |
| 3 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 0 | — | chembl |
| 0 | — | pubchem | |
| Polar surface area (TPSA) | 72.68 | Ų | chembl |
| 69.3 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.562 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.286 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 267 | — | pubchem |
| Heavy atom count | 13 | — | pubchem |
| Molar refractivity | 46.58 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 72.45 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 2 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 2 | — | rdkit |
| Heteroatoms | 6 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amina | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.