Molecular Identity
Theobromine
3,7-dimethylpurine-2,6-dione
PubChem CID: 5429
Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as a bronchodilator agent, a vasodilator agent, an adenosine receptor antagonist, a mouse metabolite, a plant metabolite, a food component and a human blood serum metabolite.
2D Structure
Properties
C7H8N4O2
Molecular Formula
180.16
Molecular Weight
g/mol
180.0647
Exact Mass
Da
-0.8
XLogP
Drug-like (Lipinski: < 5)
67.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
267
Complexity
SMILES
Canonical SMILES
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2CIsomeric SMILES
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2CSynonyms(20)
theobromine83-67-03,7-DimethylxanthineDiurobromineTheosalvoseSantheoseTeobrominTheostene3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dioneThesal3,7-dimethylpurine-2,6-dioneXantheoseFEMA No. 35913,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dioneTheobrominum
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Theobromine
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