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Theobromine-d6

CAT: 0804-HY-N0138S-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0138S-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Theobromine-d6 is the deuterium labeled Theobromine. Theobromine is a methylxanthine found in cacao beans which can inhibit adenosine receptor A1 (AR1) signaling.
CAS Number
117490-40-1
Product Name Alternative
3,7-Dimethylxanthine-d6
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Adenosine Receptor; Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease; Others
Field of Research
Neurological Disease
Purity
98.0
Solubility
DMSO : 2.86 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NC1=O)C(N(C=N2)C([2H])([2H])[2H])=C2N1C([2H])([2H])[2H]
Molecular Formula
C7H2D6N4O2
Molecular Weight
186.20
Precautions
H302, H315, H319, H335
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

3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione

Theobromine-d6 is an oxopurine.

CAS Number117490-40-1
PubChem CID53442231
IUPAC Name3,7-bis(trideuteriomethyl)purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight186.20
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([2H])([2H])[2H]
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)/i1D3,2D3
InChIKey
YAPQBXQYLJRXSA-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione
CAS: 117490-40-1
CID: 53442231
Formula: C7H8N4O2
MW: 186.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.20
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass186.10238599
Monoisotopic Mass186.10238599
Topological Polar Surface Area67.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count6
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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