| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:49:32 UTC |
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| Update Date | 2020-05-11 20:22:58 UTC |
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| BMDB ID | BMDB0001982 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3,7-Dimethyluric acid |
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| Description | 3,7-Dimethyluric acid, also known as 3,7-dimethyluric acid or 3,7-dimethyluric acid, 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. 3,7-Dimethyluric acid is possibly soluble (in water) and 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 its interaction with the enzyme xanthine dehydrogenase/oxidase. In cattle, 3,7-dimethyluric acid is involved in the metabolic pathway called the caffeine metabolism pathway. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3,7-Dimethylate | Generator | | 3,7-Dimethylic acid | Generator | | 37-Dimethyluric acid | ChEMBL, HMDB | | 37-Dimethylate | Generator, HMDB | | 37-Dimethylic acid | Generator, HMDB | | 3,7-Dimethyl-2,6,8-trihydroxypurine | HMDB | | 3,7-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione | HMDB | | 3,7-DMU | MeSH, HMDB |
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| Chemical Formula | C7H8N4O3 |
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| Average Molecular Weight | 196.1634 |
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| Monoisotopic Molecular Weight | 196.059640142 |
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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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| Traditional Name | 3,7-dimethyluric acid |
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| CAS Registry Number | 13087-49-5 |
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| SMILES | CN1C(=O)NC2=C1C(=O)NC(=O)N2C |
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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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| 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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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | -1.33 | GASPARI,F & BONATI,M (1987) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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