| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:36 UTC |
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| Update date | 2017-01-19 02:36:18 UTC |
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| FoodComEx ID | PC000271 |
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| FoodDB Record | FDB007311 |
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| Chemical Information |
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| Name | Purine |
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| Description | A purine is a heterocyclic aromatic organic compound, consisting of a pyrimidine ring fused to an imidazole ring. Purines, including substituted purines and their tautomers, are the most widely distributed kind of nitrogen-containing heterocycle in nature. Purine is found in many foods, some of which are triticale, chickpea, japanese persimmon, and wild carrot. |
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| CAS Number | 120-73-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| {6H-imidazo[4,5-D]pyrimidine} | HMDB | | {7H-imidazo[4,} 5-D]pyrimidine | HMDB | | {Imidazo[4,5-D]pyrimidine} | HMDB | | 1H-Purine | HMDB | | 1H-Purine (9CI) | biospider | | 3,5,7-Triazaindole | biospider | | 3H-purine | biospider | | 6H-Imidazo(4,5-d)pyrimidine | biospider | | 6H-Imidazo[4,5-D]pyrimidine | HMDB | | 7H-Imidazo(4,5-d)pyrimidine | biospider | | 7H-Purine | biospider | | 9H-Purine | HMDB | | 9H-Purine (VAN) | biospider | | beta-Purine | HMDB | | Caffedrine | HMDB | | Dasin | HMDB | | Dexitac | HMDB | | Diurex | HMDB | | Durvitan | HMDB | | Imidazo(4,5-D)pyrimidine | HMDB | | Isopurine | HMDB | | Phensal | HMDB | | Propoxyphene compound 65 | HMDB | | Purine base | ChEBI | | Purine-ring | biospider |
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| Chemical Formula | C5H4N4 |
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| IUPAC name | 7H-purine |
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| InChI Identifier | InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) |
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| InChI Key | KDCGOANMDULRCW-UHFFFAOYSA-N |
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| Isomeric SMILES | N1C=NC2=C1C=NC=N2 |
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| Average Molecular Weight | 120.1121 |
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| Monoisotopic Molecular Weight | 120.043596148 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. |
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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 | Purines and purine derivatives |
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| Alternative Parents | |
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| Substituents | - Purine
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- 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 | -0.37 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 500 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | 214 oC | |
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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 | Production upon request, up to 500 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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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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| Commercial Vendors |
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| AKSci | G550 |
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| AKSci | J94449 |
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| iChemical | 120-73-0 |
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| MetaSci | HMDB0001366 |
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| Sigma-Aldrich | HMDB0001366 |
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