Molfile
Inchi
Smiles
Synonyms:
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theobromine
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3,7-Dimethylxanthine
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diurobromine
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teobromin
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theosalvose
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theostene
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3,7-Dimethylxanthine. The principle alkaloid in Theobroma cacao (the cacao bean) and other plants. A xanthine alkaloid that is used as a bronchodilator and as a vasodilator. It has a weaker diuretic activity than THEOPHYLLINE and is also a less powerful stimulant of smooth muscle. It has practically no stimulant effect on the central nervous system. It was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, pp1318-9)
- Molecular weight: 180.17
- Formula: C7H8N4O2
- CLOGP: -0.67
- LIPINSKI: 0
- HAC: 6
- HDO: 1
- TPSA: 67.23
- ALOGS: -1.27
- ROTB: 0
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