| Size | Price | Stock | Qty |
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| 1mg |
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| Other Sizes |
| Targets |
Paraxanthine-13C4,15N3 targets ryanodine receptor (RyR) channels, which are calcium-release channels located on the sarcoplasmic reticulum. Paraxanthine inhibits dopaminergic cell death by stimulating these channels. The non-labeled paraxanthine is also an antagonist of adenosine receptors A1 and A2A. As the labeled tracer is chemically identical to natural paraxanthine, it shares the same molecular targets.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro, paraxanthine inhibits dopaminergic cell death by stimulating ryanodine receptor channels. It serves as a metabolite in studies of caffeine's metabolic fate in cell culture systems. The compound is also used in in vitro assays to study adenosine receptor antagonism and modulation of calcium signaling. As a labeled tracer, Paraxanthine-13C4,15N3 is used to quantify paraxanthine in biological samples with high accuracy. |
| ln Vivo |
In vivo, paraxanthine is a major metabolite of caffeine, accounting for approximately 80% of caffeine metabolism in humans. It has psychostimulant effects similar to caffeine but with a longer half-life. Paraxanthine increases locomotor activity, arousal, and may have neuroprotective effects due to ryanodine receptor stimulation. The 13C/15N-labeled version is used as a tracer to study caffeine disposition and paraxanthine pharmacokinetics.
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| Enzyme Assay |
For in vitro enzyme assays using Paraxanthine-13C4,15N3 as a tracer, the compound is dissolved in an appropriate solvent (e.g., methanol or DMSO) to prepare a stock solution (e.g., 1 mg/mL). The tracer is added to biological samples (cell lysates, plasma, urine, microsomal incubation mixtures) at a fixed concentration. After protein precipitation or solid-phase extraction, samples are analyzed by LC-MS/MS to quantify paraxanthine or to identify its metabolites.
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| Cell Assay |
For cell-based studies, hepatocytes (primary or HepG2 cells) are cultured in standard medium and treated with caffeine to generate paraxanthine via CYP1A2 metabolism. Paraxanthine-13C4,15N3 is added to cell lysates or culture supernatants as an internal standard. Following protein precipitation with methanol or acetonitrile, samples are centrifuged and analyzed by LC-MS/MS to quantify paraxanthine formation and to study caffeine metabolic pathways.
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| Animal Protocol |
For in vivo studies, Paraxanthine-13C4,15N3 is administered to rodents via oral gavage or intravenous injection (e.g., 1-10 mg/kg). Blood samples are collected at multiple time points (0, 15, 30, 60, 120, 240, 480 minutes). Urine samples may also be collected. Plasma and urine samples are processed and analyzed by LC-MS/MS to determine the concentration of the labeled tracer and to characterize the pharmacokinetics and metabolic fate of paraxanthine.
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| ADME/Pharmacokinetics |
Paraxanthine-13C4,15N3 is used as a tracer to study paraxanthine pharmacokinetics. In humans, paraxanthine has a plasma half-life of approximately 3-5 hours, which is longer than caffeine (~4 hours vs. caffeine ~2-5 hours). It exhibits high bioavailability, extensive protein binding (~40%), and is primarily eliminated by renal excretion (60-70% unchanged) and further metabolism (demethylation to xanthine derivatives). Volume of distribution is approximately 0.5-0.6 L/kg.
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| Toxicity/Toxicokinetics |
Paraxanthine has a similar toxicity profile to caffeine. In mice, the LD50 of paraxanthine is approximately 350 mg/kg (intraperitoneal) and 800 mg/kg (oral). At high doses, it can cause CNS stimulation, tachycardia, anxiety, insomnia, and gastrointestinal distress. The 13C/15N-labeled version is chemically identical to natural paraxanthine and exhibits the same toxicological profile. Standard laboratory precautions apply. Not for human consumption.
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| References |
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| Additional Infomation |
Paraxanthine-13C4,15N3 is not a drug but a stable isotope-labeled research tracer. It has no approved therapeutic status, no clinical trial history as a therapeutic agent, and is not intended for human consumption. It is used exclusively for advanced pharmaceutical and biochemical research studies involving caffeine metabolism, pharmacokinetics, and metabolic pathway analysis. The compound has a molecular weight of 187.12 and is available with ≥98 atom% 13C and ≥98 atom% 15N isotopic enrichment.
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| Molecular Formula |
C313C4H8N15N3O2
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|---|---|
| Molecular Weight |
187.11
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| Exact Mass |
187.069
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| CAS # |
1173018-79-5
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| Related CAS # |
Paraxanthine;611-59-6
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| PubChem CID |
53442228
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| Appearance |
White to light yellow solid powder
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| LogP |
-0.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
13
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| Complexity |
267
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CN1C=[15N][13C]2=[13C]1[13C](=O)[15N]([13C](=O)[15NH]2)C
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| InChi Key |
QUNWUDVFRNGTCO-UDYOVZSYSA-N
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| InChi Code |
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i4+1,5+1,6+1,7+1,8+1,9+1,11+1
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| Chemical Name |
1,7-dimethyl-3H-purine-2,6-dione
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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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | 5.3444 mL | 26.7222 mL | 53.4445 mL | |
| 5 mM | 1.0689 mL | 5.3444 mL | 10.6889 mL | |
| 10 mM | 0.5344 mL | 2.6722 mL | 5.3444 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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