CAS 65566-69-0 Theobromine-[d3] - Isotope / BOC Sciences

General Information
Catalog: BLP-012614
CAS: 65566-69-0
Molecular Formula: C7H5D3N4O2
Molecular Weight: 185.2

General Information

Catalog: BLP-012614

CAS: 65566-69-0

Molecular Formula: C7H5D3N4O2

Molecular Weight: 185.2

Chemical Structure

Description	Theobromine-[d3] is the labelled analogue of Theobromine. Theobromine is a bitter alkaloid of the cacao plant.
Synonyms	Theobromine-d3 (7-methyl-d3); 3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione
IUPAC Name	3-methyl-7-(trideuteriomethyl)purine-2,6-dione
Related CAS	83-67-0 (unlabelled)
Canonical 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)/i1D3
InChI Key	YAPQBXQYLJRXSA-FIBGUPNXSA-N
Purity	98% by HPLC; 99% atom D
Density	1.6±0.1 g/cm3
Solubility	Soluble in DMSO, Methanol
Appearance	White to Off-white Solid
Storage	Store at -20°C, under inert atmosphere

Theobromine-[d3], a deuterated variant of theobromine, a methylxanthine present in cocoa and chocolate, holds various significant applications. Here are the key applications:

Pharmacokinetic Studies: Widely employed in pharmacokinetic investigations, Theobromine-[d3] serves as a pivotal tool to monitor the absorption, distribution, metabolism, and excretion of theobromine within the body. Through the utilization of a deuterated form, researchers can precisely quantify the behavior of theobromine using advanced mass spectrometry techniques. This meticulous approach aids in comprehending the metabolic pathways and potential impacts of theobromine on both human and animal physiology.

Biomedical Research: In the realm of biomedical research, Theobromine-[d3] plays a crucial role as a stable isotope-labeled internal standard in analytical assays. This facilitates the accurate measurement of theobromine levels in biological samples, ensuring precise and reproducible results. Such applications are fundamental for studies exploring the health implications of dietary theobromine and its therapeutic properties, driving advancements in medical science.

Nutrition Science: Pioneering studies in nutrition science utilize Theobromine-[d3] to unravel the metabolic destiny and physiological repercussions of theobromine derived from dietary sources. By incorporating a labeled compound, scientists can meticulously track and distinguish dietary theobromine from other xanthines circulating within the body. This discernment is invaluable for crafting dietary guidelines and investigating the potential role of theobromine in promoting wellness and preventing diseases.

Food Science and Technology: Within the domain of food science and technology, Theobromine-[d3] emerges as a valuable asset for monitoring the stability, degradation, and interplay of theobromine during food processing and storage. Leveraging a labeled version simplifies the task of tracing changes in the presence and concentration of theobromine within intricate food matrices. This meticulous oversight ensures the quality and safety standards of theobromine-infused food products, safeguarding consumer well-being.