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CAS 1021-65-4

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7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

Description:
7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, commonly known as theobromine, is a methylxanthine compound with a structure that includes a purine ring. This substance is characterized by its white crystalline appearance and is soluble in water and organic solvents. Theobromine exhibits a range of biological activities, primarily acting as a stimulant and vasodilator. It is found naturally in cacao beans and is known for its mild psychoactive effects, similar to caffeine but less potent. The compound has a molecular formula that reflects its complex structure, containing nitrogen and oxygen atoms, which contribute to its pharmacological properties. Theobromine is also recognized for its potential health benefits, including antioxidant properties and cardiovascular effects. However, it can be toxic to certain animals, particularly dogs, due to their inability to metabolize it effectively. Overall, theobromine is an important compound in both food science and pharmacology, with various applications in the food industry and potential therapeutic uses.
Formula:C11H16N4O2
InChI:InChI=1S/C11H16N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7H,4-6H2,1-3H3
InChI key:InChIKey=CPRWWXKLQNLTSZ-UHFFFAOYSA-N
SMILES:C(CCC)N1C2=C(N(C)C(=O)N(C)C2=O)N=C1
Synonyms:
  • 1H-Purine-2,6-dione, 7-butyl-3,7-dihydro-1,3-dimethyl-
  • 7-Butyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
  • 7-Butyl-1,3-dimethylxanthine
  • 7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 7-Butyltheophylline
  • Theophylline, 7-butyl-
  • 7-Butyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
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