Theophylline (also called 1,3-Dimethylxanthine, Elixophyllin) has the formula C7H8N4O2 and a molar mass of 180.16 g/mol. The model above is PubChem's computed 3D conformer: drag to rotate, scroll to zoom, and use the measurement tools to read bond lengths and angles.
Explore in 3D Space-filling model PubChem
| IUPAC name | 1,3-dimethyl-7H-purine-2,6-dione |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| PubChem CID | 2153 |
| Other names | 1,3-Dimethylxanthine, Elixophyllin, Theophyllin, Theolair, Nuelin |
Atoms use the standard CPK colors: carbon gray, hydrogen white, oxygen red, nitrogen blue, sulfur yellow. Switch to Spacefill to see the molecule's overall shape and size, or Stick for a clear view of the bonds. Click two atoms in distance mode to measure a bond length in ångströms.
3D coordinates are PubChem's computed conformer, one low-energy shape of the molecule. Flexible molecules can take many other shapes.