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CAS 129-98-6

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Benzoic acid, 2-hydroxy-, compd. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione, calcium salt (1:1:1)

Description:
The chemical substance known as "Benzoic acid, 2-hydroxy-, compd. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione, calcium salt (1:1:1)" is a complex compound that combines benzoic acid with a purine derivative, specifically theobromine, in a calcium salt form. This compound typically exhibits characteristics associated with both its organic acid and purine components, including potential solubility in polar solvents and the ability to form hydrogen bonds due to the presence of hydroxyl and carboxylic acid functional groups. The calcium salt form suggests that it may have enhanced stability and bioavailability compared to its free acid counterparts. It may also exhibit buffering properties, making it useful in various biochemical applications. The compound is often studied for its potential health benefits, including antioxidant properties and its role in metabolic processes. As with many organic compounds, its behavior can be influenced by pH, temperature, and the presence of other ions or molecules in solution.
Formula:C7H8N4O2·C7H6O3·Ca
InChI:InChI=1S/C7H8N4O2.C7H6O3.Ca/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,8,9);1-4,8H,(H,9,10);
InChI key:InChIKey=MYHFCUDWCADSOV-UHFFFAOYSA-N
SMILES:C(O)(=O)C1=C(O)C=CC=C1.O=C1C2=C(N(C)C(=O)N1C)N=CN2.[Ca]
Synonyms:
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 2-hydroxybenzoic acid calcium salt (1:1:1)
  • Benzoic acid, 2-hydroxy-, calcium salt, compd. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1:1)
  • Theophylline, compd. with calcium salicylate (1:1)
  • Salicylic acid, calcium salt (1:1), compd. with theophylline (1:1)
  • Benzoic acid, 2-hydroxy-, compd. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione, calcium salt (1:1:1)
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