Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:49:40 UTC |
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Update Date | 2020-05-11 20:22:59 UTC |
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BMDB ID | BMDB0001991 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Methylxanthine |
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Description | 7-Methylxanthine, also known as 7-methylxanthine, 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. 7-Methylxanthine exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 7-Methylxanthine exists in all living organisms, ranging from bacteria to humans. 7-Methylxanthine participates in a number of enzymatic reactions, within cattle. In particular, 7-Methylxanthine and formaldehyde can be biosynthesized from paraxanthine; which is catalyzed by the enzyme cytochrome P450 1A2. In addition, 7-Methylxanthine can be converted into 7-methyluric acid; which is mediated by the enzyme xanthine dehydrogenase/oxidase. In cattle, 7-methylxanthineee 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-Dihydro-7-methyl-1H-purine-2,6-dione | ChEBI | 7-Methylxanthin | ChEBI | Heteroxanthin | ChEBI | Heteroxanthine | ChEBI | 7-Methylxanthine, 7-(13)C-labeled | HMDB | 2,6-Dihydroxy-7-methylpurine | HMDB | 7-Methyl-3,7-dihydro-1H-purine-2,6-dione | HMDB | 7-Methyl-7H-purine-2,6-diol | HMDB | Methylxanthine | HMDB |
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Chemical Formula | C6H6N4O2 |
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Average Molecular Weight | 166.1374 |
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Monoisotopic Molecular Weight | 166.049075456 |
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IUPAC Name | 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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Traditional Name | 7-methylxanthine |
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CAS Registry Number | 552-62-5 |
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SMILES | CN1C=NC2=C1C(=O)NC(=O)N2 |
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InChI Identifier | InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) |
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InChI Key | PFWLFWPASULGAN-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
- Alkaloid or derivatives
- Hydroxypyrimidine
- Pyrimidine
- N-substituted imidazole
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen 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 | > 300 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | -0.89 | 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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