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CAS 1143-30-2

:

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

Description:
1-Butyl-3,7-dihydro-3,7-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 to off-white crystalline appearance and is soluble in water and organic solvents. The compound exhibits a range of biological activities, primarily acting as a stimulant and diuretic, similar to caffeine but with milder effects. It is found naturally in cacao beans and is responsible for the bitter taste of chocolate. Theobromine has a relatively low toxicity in humans but can be harmful to certain animals, such as dogs and cats. Its pharmacological properties include vasodilation, increased heart rate, and smooth muscle relaxation, making it of interest in both food and pharmaceutical industries. Additionally, it has potential applications in treating respiratory diseases due to its bronchodilator effects. Overall, theobromine is an important compound with diverse applications and effects in both biological and industrial contexts.
Formula:C11H16N4O2
InChI:InChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h7H,4-6H2,1-3H3
InChI key:InChIKey=ZCUPBJOZMPROIJ-UHFFFAOYSA-N
SMILES:O=C1C2=C(N(C)C(=O)N1CCCC)N=CN2C
Synonyms:
  • Theobromine, 1-butyl-
  • 1-Butyl-3,7-dimethylxanthine
  • 1-n-Butyl-3,7-dimethylxanthine
  • 1H-Purine-2,6-dione, 1-butyl-3,7-dihydro-3,7-dimethyl-
  • 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
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