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CAS 2530-99-6

:

3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione

Description:
3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione, commonly known as theobromine, is a methylxanthine compound with a structure that includes a purine ring. It is characterized by its two methyl groups at the 3 and 7 positions and a propenyl group at the 1 position. Theobromine is a white crystalline powder that is slightly soluble in water and more soluble in organic solvents. It exhibits a bitter taste and is known for its stimulant properties, similar to caffeine, though it is less potent. Theobromine has various biological effects, including vasodilation, diuresis, and muscle relaxation, making it of interest in both food and pharmaceutical applications. It is primarily found in cocoa beans and chocolate products, contributing to their flavor and effects. Additionally, theobromine has been studied for its potential health benefits, including cardiovascular health and mood enhancement. Its CAS number, 2530-99-6, is used for identification in chemical databases and regulatory contexts.
Formula:C10H12N4O2
InChI:InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
InChI key:InChIKey=BTFHIKZOEZREBX-UHFFFAOYSA-N
SMILES:O=C1C2=C(N(C)C(=O)N1CC=C)N=CN2C
Synonyms:
  • 1-Allyl-3,7-dihydro-3,7-dimethyl-2,6-dioxopurine
  • 1-Allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • 1-Allyltheobromine
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propenyl)-
  • 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)-
  • 3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione
  • 3,7-Dimethyl-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 3,7-Dimethyl-1-prop-2-enylpurine-2,6-dione
  • Allyltheobromine
  • N<sup>1</sup>-Allyltheobromine
  • See more synonyms
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