Molecule reference
Caffeine Structure, 3D Viewer, SMILES and Properties
Caffeine is a naturally occurring methylxanthine stimulant found in coffee, tea, cacao, and many beverages. This page provides the caffeine structure, identifiers, basic properties, drug class, and a direct MolDraw editor link.
Structure
Caffeine contains a fused xanthine ring system with three N-methyl substituents and two carbonyl groups. The structure is commonly used in teaching heterocycles, methylxanthines, and bioactive small molecules.
3D Viewer
Loading caffeine 3D conformer...
The 3D preview loads a PubChem 3D conformer for visualization. It is useful for orientation and teaching, not a substitute for computational optimization.
Properties and Use
- Common name: Caffeine
- IUPAC name: 1,3,7-trimethylpurine-2,6-dione
- Class: methylxanthine stimulant
- Typical chemistry context: heterocyclic compounds, natural products, pharmacology examples, and structure drawing practice.