A006
Theobromine
Synonym(s):
2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine
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About This Item
Empirical Formula (Hill Notation):
C7H8N4O2
CAS Number:
Molecular Weight:
180.16
MDL number:
Beilstein/REAXYS Number:
16464
EC Number:
201-494-2
UNSPSC Code:
12352204
InChI
1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChI key
YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES string
[H]N1C(N(C)C2=C(N(C)C=N2)C1=O)=O
mp
345-350 °C
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Biochem/physiol Actions
Phosphosdiesterase inhibitor; weak adenosine receptor antagonist; diuretic; smooth muscle relaxant.
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