| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:32:47 UTC |
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| Update date | 2017-01-19 02:36:37 UTC |
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| FoodComEx ID | PC000805 |
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| FoodDB Record | FDB022780 |
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| Chemical Information |
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| Name | 3,7-Dimethyluric acid |
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| Description | 3,7-Dimethyluric acid, also known as 3,7-dimethylate or 3,7-DMU, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. 3,7-Dimethyluric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,7-Dimethyluric acid exists in all living organisms, ranging from bacteria to humans. 3,7-dimethyluric acid can be biosynthesized from theobromine through the action of the enzyme xanthine dehydrogenase/oxidase. In humans, 3,7-dimethyluric acid is involved in caffeine metabolism. |
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| CAS Number | 13087-49-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3,7-Dimethyl-2,6,8-trihydroxypurine | hmdb | | 3,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione | hmdb | | 7-Dimethylate | Generator | | 7-Dimethylic acid | Generator |
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| Chemical Formula | C7H8N4O3 |
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| IUPAC name | 3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione |
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| InChI Identifier | InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) |
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| InChI Key | HMLZLHKHNBLLJD-UHFFFAOYSA-N |
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| Isomeric SMILES | CN1C(=O)NC2=C1C(=O)NC(=O)N2C |
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| Average Molecular Weight | 196.1634 |
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| Monoisotopic Molecular Weight | 196.059640142 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Imidazopyrimidines |
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| Sub Class | Purines and purine derivatives |
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| Direct Parent | Xanthines |
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| Alternative Parents | |
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| Substituents | - Xanthine
- 6-oxopurine
- Purinone
- Alkaloid or derivatives
- Pyrimidone
- N-substituted imidazole
- Pyrimidine
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Urea
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 100 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Not Available |
