| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 11:53:00 UTC |
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| Update date | 2018-05-04 14:26:17 UTC |
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| FoodComEx ID | PC001165 |
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| FoodDB Record | FDB022724 |
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| Chemical Information |
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| Name | 3-Methylxanthine |
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| Description | 3-Methylxanthine is a caffeine and a theophylline metabolite. (PMID 16870158, 16678550)
CYP1A2 probably plays a major role in theophylline 8-hydroxylation at a therapeutic concentration after the full development of CYP1A2 activity in children (after 3 years old). (PMID 9890610) [HMDB] |
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| CAS Number | 1076-22-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-oxo-3-Methylhypoxanthine | ChEBI | | 2,6-Dihydroxy-3-methylpurine | hmdb | | 3 MX | ChEBI | | 3-Methyl Xanthine | hmdb | | 3-Methyl-3,7(9)-dihydro-purine-2,6-dione | ChEBI | | 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione | ChEBI | | 3-Methyl-3,9-dihydro-purine-2,6-dione | hmdb | | 3,9-dihydro-3-Methyl-1H-purine-2,6-dione | ChEBI | | Purine analog | hmdb |
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| Chemical Formula | C6H6N4O2 |
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| IUPAC name | 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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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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| Isomeric SMILES | CN1C2=C(NC=N2)C(=O)NC1=O |
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| Average Molecular Weight | 166.1374 |
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| Monoisotopic Molecular Weight | 166.049075456 |
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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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| 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 | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | -18°C |
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| Stability | Not Available |
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| Purity | unknown |
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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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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | J11030 |
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| AKSci | J20376 |
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| AKSci | J91920 |
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| AKSci | X8852 |
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| Alfa Aesar | HMDB0001886 |
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| MetaSci | HMDB0001886 |
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| Toronto Research Chemicals | M338570 |
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