Theobromine

Make a compound structure molecular model of Theobromine using Authentic Molymod Atoms & Bonds from Indigo Instruments

Theobromine is a methylxanthine alkaloid, structurally similar to caffeine and theophylline. It consists of a xanthine core with two methyl groups (-CH2) attached at the N-3 and N-7 positions. Its purine ring system is similar to a nucleotide which contributes to its biological activity.

Its name comes from the Greek word 'theo' meaning 'god', and 'Broma', meaning food, making Theobromine the 'food of the gods'. It's found in cocoa & chocolate & is the primary alkaloid in cacao beans where it imparts the bitter taste of dark chocolate. As might be expected from its similarity to caffeine, it imparts chocolate's stimulant effects on metabolism, albeit more weakly. As a central nervous system stimulant it improves mood by increasing serotonin and dopamine levels. It may have cardiovascular benefits by acting as a vasodilator and a diuretic which can lower lower blood pressure.

Theobromine's stimulant properties do incur safety issues in humans. In moderate amounts (from chocolate and cocoa), theobromine is safe and beneficial but high doses can cause nausea, headaches, restlessness, and rapid heart rate. Individuals with heart conditions should limit intake. Theobromine is toxic to dogs & cats. It can cause vomiting, seizures, heart arrhythmia, and death. Do not leave opened packages chocolate within reach of pets.

Some coffee enthusiasts have even bought custom imprinted glass beakers to enjoy their favorite brew.

A molecular model of Theobromine in the Molymod Hybrid Dome style uses the atoms & bonds in the parts list below. Our free 3D Molecular Model Builder shows other styles & allows for image rotation as an assembly guide.

Chemical data
Molecular Weight Chemical Formula
180.1658 C7H8N4O2

Theobromine molecular model built with Molymod Atoms & Bonds

Hybrid Dome
Open Sphere
Orbit Basic
Orbit Flexible
Parts
Synonyms
  • IUPAC Name: 3,7-dimethylpurine-2,6-dione
  • InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
  • InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
  • SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
  • CAS: 83-67-0
  • 3,7-dimethylpurine-2,6-dione
  • 3,7-Dimethylxanthine
  • 1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI)
  • 2,6-Dihydroxy-3,7-dimethyl-purine
  • 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • Xantheose