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| Other Sizes |
| Targets |
7-Deazahypoxanthine does not have a defined primary pharmacological target as it is a fragment molecule and pharmaceutical intermediate. As a purine analogue, it may interact with enzymes involved in purine metabolism such as xanthine oxidase, where methylated derivatives serve as regiochemical probes. The compound serves as a scaffold for designing novel drug candidates and is commonly used in drug discovery and drug synthesis research.
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| ln Vitro |
utilized as pharmacological bridges. Methylated 7-Deazahypoxanthines act as xanthine oxidase regiochemical probes.
No direct in vitro pharmacological activity data are available for 7-Deazahypoxanthine as it is a synthetic intermediate and fragment molecule. In research settings, the compound is used as a biochemical reagent that can be used as a biological material or organic compound for life science related research. It is used as a pharmaceutical intermediate and its methylated derivatives serve as probes for xanthine oxidase. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 7-Deazahypoxanthine as it is not a therapeutic agent. The compound is used in chemical synthesis and drug discovery research as a scaffold and intermediate. It is not administered directly to animals for pharmacological evaluation. Its derivatives may be evaluated in animal models depending on the therapeutic area of interest.
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| Enzyme Assay |
For non-cellular assays, 7-Deazahypoxanthine is characterized by standard analytical techniques including HPLC, NMR, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a substrate or inhibitor in enzymatic assays involving purine metabolism enzymes such as xanthine oxidase. Typical protocols involve dissolving the compound in appropriate solvents and analyzing by chromatographic methods. Purity is >98.0% by HPLC. The compound has an XLogP of -0.2, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
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| Cell Assay |
For in vitro cell-based studies, 7-Deazahypoxanthine can be dissolved in DMSO or aqueous buffers and diluted in cell culture medium to appropriate concentrations. Cells are cultured under standard conditions and treated with the compound to assess effects on purine metabolism or cell proliferation. The compound may be used as a tool to study purine biosynthesis pathways. Appropriate controls should be included in the experimental design.
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| Animal Protocol |
For in vivo animal studies, 7-Deazahypoxanthine can be formulated using standard injection vehicles. The compound powder should be stored at 0-10°C under inert gas, protected from light and moisture. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups. Standard handling procedures for purine analogues should be followed.
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| ADME/Pharmacokinetics |
7-Deazahypoxanthine has a molecular weight of 135.13 and molecular formula C6H5N3O. It has an XLogP of -0.2, 2 hydrogen bond donors, and 2 hydrogen bond acceptors, and 0 rotatable bonds. Storage: refrigerated (0-10°C) under inert gas, protected from light and moisture. The compound has a melting point of 345°C. Purity: >98.0% by HPLC. The compound has a Reaxys-RN of 607861 and MDL number MFCD08234923.
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| Toxicity/Toxicokinetics |
7-Deazahypoxanthine is classified with GHS signal word Warning. Hazard statements: H315 (causes skin irritation), H319 (causes serious eye irritation). Precautionary statements: P264, P280, P302+P352, P337+P313, P305+P351+P338, P362+P364, P332+P313. RTECS#: UY9440000. The compound is for research use only and not for human consumption.
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| Additional Infomation |
7-Deazahypoxanthine (CAS 3680-71-5) is also known as 4-hydroxypyrrolopyrimidine, 1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, and 3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one. It has a PubChem CID of 135408689 and MDL number MFCD08234923. The compound is used as a pharmaceutical intermediate and fragment scaffold for drug discovery. No clinical trials or therapeutic approvals exist for the parent compound.
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| Molecular Formula |
C6H5N3O
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|---|---|
| Molecular Weight |
135.12
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| Exact Mass |
135.043
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| CAS # |
3680-71-5
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| PubChem CID |
135408689
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| Appearance |
Off-white to light brown solid powder
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| Density |
1.6±0.1 g/cm3
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| Boiling Point |
473.1±18.0 °C at 760 mmHg
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| Melting Point |
345-348ºC
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| Flash Point |
239.9±21.2 °C
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| Vapour Pressure |
0.0±1.2 mmHg at 25°C
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| Index of Refraction |
1.784
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| LogP |
-0.7
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
10
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| Complexity |
189
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C1C2C([H])=C([H])N([H])C=2N=C([H])N1[H]
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| InChi Key |
FBMZEITWVNHWJW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
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| Chemical Name |
3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
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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 |
| 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) |
DMSO: ~50 mg/mL (~370.0 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (37.00 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 5 mg/mL (37.00 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.4008 mL | 37.0041 mL | 74.0083 mL | |
| 5 mM | 1.4802 mL | 7.4008 mL | 14.8017 mL | |
| 10 mM | 0.7401 mL | 3.7004 mL | 7.4008 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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