| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:09:15 UTC |
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| Update Date | 2020-04-22 15:13:44 UTC |
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| BMDB ID | BMDB0004328 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Temurin |
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| Description | Temurin, also known as theacrine or ba 2750, 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. Based on a literature review a significant number of articles have been published on Temurin. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Ba 2750 | ChEBI | | TeaCrine | ChEBI | | Temorine | ChEBI | | Tetramethyl uric acid | ChEBI | | Tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione | ChEBI | | Tetramethyluric acid | ChEBI | | Theacrine | ChEBI | | Tetramethyl urate | Generator | | Tetramethylate | Generator | | Tetramethylic acid | Generator | | 1,3,7,9-Tetramethyluric acid | MeSH | | 1379-Tetramethyluric acid | ChEMBL, HMDB | | 1379-Tetramethylate | Generator, HMDB | | 1379-Tetramethylic acid | Generator, HMDB | | 1,3,7, 9-Tetramethyluric acid | HMDB | | 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione | HMDB | | 1,3,7,9-Tetramethylate | Generator | | 1,3,7,9-Tetramethylic acid | Generator |
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| Chemical Formula | C9H12N4O3 |
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| Average Molecular Weight | 224.2166 |
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| Monoisotopic Molecular Weight | 224.09094027 |
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| IUPAC Name | tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione |
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| Traditional Name | tetramethyluric acid |
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| CAS Registry Number | 2309-49-1 |
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| SMILES | CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O |
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| InChI Identifier | InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 |
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| InChI Key | QGDOQULISIQFHQ-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 | Not Available |
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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 | 25 mg/mL at 20 °C | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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