| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:48:37 UTC |
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| Update Date | 2020-05-11 20:22:48 UTC |
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| BMDB ID | BMDB0001886 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3-Methylxanthine |
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| Description | 3-Methylxanthine, also known as 3 MX, 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 3-Methylxanthine. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2-oxo-3-Methylhypoxanthine | ChEBI | | 3 MX | ChEBI | | 3,9-Dihydro-3-methyl-1H-purine-2,6-dione | ChEBI | | 3-Methyl-3,7(9)-dihydro-purine-2,6-dione | ChEBI | | 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione | ChEBI | | 3-Methylxanthine, methyl-(13)C-labeled | MeSH | | 3-Methylxanthine, monopotassium salt | MeSH | | 3-Methylxanthine, monosodium salt | MeSH | | 2,6-Dihydroxy-3-methylpurine | HMDB | | 3-Methyl xanthine | HMDB | | 3-Methyl-3,9-dihydro-purine-2,6-dione | HMDB | | Purine analog | HMDB | | 3-Methylxanthine | ChEBI |
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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 | 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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| Traditional Name | 3-methylxanthine |
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| CAS Registry Number | 1076-22-8 |
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| SMILES | CN1C2=C(NC=N2)C(=O)NC1=O |
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| InChI Identifier | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) |
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| InChI Key | GMSNIKWWOQHZGF-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
- Purinone
- Alkaloid or derivatives
- Pyrimidone
- Hydroxypyrimidine
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- 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 | -0.5 | 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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