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So what is Caffeine?

Caffeine is composed entirely of carbon, hydrogen, nitrogen and oxygen, with the general formula C8H10N4O2. To give us chemists a better description of what this molecule is really like, there are several names. The most common name is 1,3,7 - trimethylxanthine, which is useful is considering caffeine's relationship to the other xanthines (see methylated xanthines). Other names include
  By far the best way to understand a molecule, though, is to look at computer simulations and models. The following interactive structure shows the caffeine molecule with carbon atoms as grey balls, hydrogen is white, oxygen is red and nitrogen is blue.

Hold down your left mouse button to move it around,
or right click on the molecule to have a play!

Molecular structures taken from the following sources:
Basic 2D structure      
Rotating 3D molecule 

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Simon Tilling - Caffeine