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Theobromine (C7H8N4O2)

CAT: 0063-18031487-25gSize: 25 gDry Ice: NoHazardous: No
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CAS Number
83-67-0
Molecular Formula
C7H8N4O2
Molecular Weight
180.16
Formulation
C7H8N4O2

Chemical Information

Theobromine

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.

CAS Number83-67-0
PubChem CID5429
IUPAC Name3,7-dimethylpurine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight180.16
XLogP-0.8
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity267
SMILES
CN1C=NC2=C1C(=O)NC(=O)N2C
InChI
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)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Theobromine
CAS: 83-67-0
CID: 5429
Formula: C7H8N4O2
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass180.06472551
Monoisotopic Mass180.06472551
Topological Polar Surface Area67.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TB0421Theobromine

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