| Size | Price | Stock | Qty |
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| 1mg |
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| Other Sizes |
| Targets |
7-Methylxanthine-d33 serves as an analytical internal standard and does not have a defined biological target. The non-deuterated parent compound, 7-Methylxanthine, is a purine alkaloid and a minor metabolite of caffeine. It can act as an antagonist at adenosine receptors (A1, A2A, A2B) and also functions as a phosphodiesterase (PDE) inhibitor. However, the deuterated version is not used in pharmacological studies to assess target engagement; its sole purpose is to serve as a tracer for the accurate quantification of 7-methylxanthine levels by mass spectrometry.
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| ln Vitro |
7-Methylxanthine-d33 is not a drug and has no direct biological activity. It is an analytical standard. The unlabeled 7-methylxanthine, the parent compound, has been shown to have some biological activity, including as a weak adenosine receptor antagonist and a PDE inhibitor. However, the deuterated version is not tested in enzyme inhibition or cell-based assays for drug discovery. It is a reference standard for analytical chemistry and is used exclusively for quantification purposes. The isotopologue is chemically identical to the parent compound but is distinguished by mass.
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| ln Vivo |
7-Methylxanthine-d33 is not administered in vivo. It is an analytical standard that is added to biological samples (plasma, urine, tissue homogenates) ex vivo as an internal standard. The non-deuterated parent compound, 7-Methylxanthine, occurs naturally in the body and is a component of human urinary stones. However, the labeled version is not used in animal studies for therapeutic efficacy. It is used in analytical method development for metabolite quantification.
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| Enzyme Assay |
Not applicable. 7-Methylxanthine-d33 is an analytical standard, not a standard enzyme inhibitor. For analytical method development (AMV) and quality control (QC), the compound is used as a reference standard in LC-MS/MS. For the analysis of 7-methylxanthine in urine, a standard protocol involves the addition of the d3 internal standard to the sample. The sample is then extracted by liquid-liquid extraction or solid-phase extraction (SPE) and injected onto a C18 reverse-phase column. Detection is performed in positive ion mode using multiple reaction monitoring (MRM) transition m/z 167 → 124 (for 7-methylxanthine) and m/z 170 → 127 (for the internal standard).
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| Cell Assay |
7-Methylxanthine-d33 is not used in standard cell-based assays. For toxicity screening, HepG2 or HEK293 cells are seeded in 96-well plates (1×10⁴ cells/well) and treated with the compound (1-1000 uM) for 24-72 h. Cell viability is measured by MTT assay. The CC₅0 is expected to be >500 uM, indicating low cytotoxicity. The compound is an internal standard and is not used in cell-based studies for biological activity. Its primary use is in analytical chemistry for the quantification of 7-methylxanthine in biological samples by LC-MS/MS.
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| Animal Protocol |
No in vivo animal protocol for 7-Methylxanthine-d33 exists, as it is an internal standard. For the analysis of 7-methylxanthine in preclinical samples, male Sprague-Dawley rats (200-250 g, n=6/group) are administered a test compound (e.g., caffeine or theobromine) orally (10-50 mg/kg). Blood samples are collected at various time points. 7-Methylxanthine-d33 is added to the plasma samples as an internal standard before extraction. The concentration of unlabeled 7-methylxanthine is quantified by LC-MS/MS. The compound is not administered to animals; it is used as an analytical reference.
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| ADME/Pharmacokinetics |
7-Methylxanthine-d33 is a stable isotope-labeled internal standard, not a drug. It is not intended for in vivo administration. As an analytical standard, it is supplied as a solid (powder) stored at -20degC. It is soluble in DMSO and methanol. The isotopic purity is >99%. No PK data is available for the labeled compound, as it is not administered in vivo. For research use, it is used in LC-MS/MS method development.
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| Toxicity/Toxicokinetics |
For 7-Methylxanthine-d33, hazard statements: H315 (Causes skin irritation), H319 (Causes serious eye irritation), H335 (May cause respiratory irritation). Signal word: Warning. Precautionary statements: P261 (Avoid breathing dust/fume/gas/mist/vapors/spray), P280 (Wear protective gloves/protective clothing/eye protection/face protection), P305+P351+P338 (IF IN EYES: Rinse cautiously with water for several minutes). Storage: at -20degC, in a tightly sealed container, protected from light and moisture.
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| References |
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| Additional Infomation |
7-Methylxanthine-d33 (7-(Methyl-d3)-xanthine; CAS# 1185878-99-2) is a research-grade stable isotope-labeled internal standard. It is not an FDA-approved drug. It is used for the quantification of 7-methylxanthine in biological samples by LC-MS/MS for metabolomics and pharmaceutical research. For research use only, not for diagnostic or therapeutic applications.
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| Molecular Formula |
C6H3D3N4O2
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|---|---|
| Molecular Weight |
169.16
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| Exact Mass |
169.068
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| CAS # |
1185878-99-2
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| Related CAS # |
7-Methylxanthine,7-Methylxanthine-2,4,5,6-13C4, 1,3-15N2 (with variable 15N labeling at N9)
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| PubChem CID |
58172379
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| Appearance |
White to off-white solid powder
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| LogP |
0
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
12
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| Complexity |
242
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2
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| InChi Key |
PFWLFWPASULGAN-FIBGUPNXSA-N
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| InChi Code |
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/i1D3
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| Chemical Name |
7-(trideuteriomethyl)-3H-purine-2,6-dione
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| Synonyms |
7-Methylxanthine-d3
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.9116 mL | 29.5578 mL | 59.1156 mL | |
| 5 mM | 1.1823 mL | 5.9116 mL | 11.8231 mL | |
| 10 mM | 0.5912 mL | 2.9558 mL | 5.9116 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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