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Theobromine-d3

CAT: 0804-HY-N0138S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0138S1-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Theobromine-d3 is the deuterium labeled Theobromine. Theobromine is a methylxanthine found in cacao beans which can inhibit adenosine receptor A1 (AR1) signaling.
CAS Number
65566-69-0
Product Name Alternative
3,7-Dimethylxanthine-d3
UNSPSC
12352005
Target
Adenosine Receptor; Endogenous Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease
Field of Research
Neurological Disease
Purity
99.78
Solubility
10 mM in DMSO|DMSO : 1.1mg/mL (ultrasonic) |H2O : 1.1mg/mL (ultrasonic)
Smiles
CN1C2=C(N(C=N2)C([2H])([2H])[2H])C(NC1=O)=O
Molecular Formula
C7H5D3N4O2
Molecular Weight
183.18
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Mitani T, et al. Theobromine suppresses adipogenesis through enhancement of CCAAT-enhancer-binding protein β degradation by adenosine receptor A1.|[3]Martín-Peláez S, et al. Effect of cocoa's theobromine on intestinal microbiota of rats. Mol Nutr Food Res. 2017 Oct;61 (10) .
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Theobromine-d3 (7-methyl-d3)
CAS Number65566-69-0
PubChem CID16120415
IUPAC Name3-methyl-7-(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight183.18
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
[2H]C([2H])([2H])N1C=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)/i1D3
InChIKey
YAPQBXQYLJRXSA-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Theobromine-d3 (7-methyl-d3)
CAS: 65566-69-0
CID: 16120415
Formula: C7H8N4O2
MW: 183.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.18
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass183.08355575
Monoisotopic Mass183.08355575
Topological Polar Surface Area67.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count3
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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