| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:20:31 UTC |
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| Update Date | 2016-11-09 01:17:47 UTC |
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| Accession Number | CHEM023871 |
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| Identification |
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| Common Name | 5-Hydroxyisourate |
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| Class | Small Molecule |
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| Description | An oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 5-Hydroxyisouric acid | Generator | | 5-Hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate | HMDB | | 5-Hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione | HMDB |
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| Chemical Formula | C5H4N4O4 |
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| Average Molecular Mass | 184.110 g/mol |
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| Monoisotopic Mass | 184.023 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 5-hydroxy-2,3,5,6,7,8-hexahydro-1H-purine-2,6,8-trione |
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| Traditional Name | 5-hydroxyisourate |
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| SMILES | OC12NC(=O)N=C1NC(=O)NC2=O |
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| InChI Identifier | InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12) |
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| InChI Key | LTQYPAVLAYVKTK-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
- Alpha-amino acid or derivatives
- Purinone
- Alkaloid or derivatives
- N-acyl urea
- Pyrimidone
- Ureide
- 1,3-diazinane
- Pyrimidine
- Dicarboximide
- 3-imidazoline
- Carbonic acid derivative
- Urea
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Amidine
- Carboxylic acid amidine
- Carboxylic acid derivative
- Carboximidamide
- Azacycle
- Alkanolamine
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-3900000000-9b1ae81006075657af68 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-02p3-9650000000-825c5f18d73a46374e67 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-8943d9513d56a0d37995 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-bacca7a51ca984e98e8d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-31f89414751f8acd2682 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001l-2900000000-6239a44eb8a55c6e1a17 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9400000000-c4edb92f0fb9241b2770 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-90e2feee28cabb16c73c | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0030097 |
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| FooDB ID | FDB001616 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00007531 |
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| BiGG ID | Not Available |
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| BioCyc ID | 5-HYDROXYISOURATE |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | 5-Hydroxyisourate |
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| Chemspider ID | 219288 |
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| ChEBI ID | 18072 |
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| PubChem Compound ID | 250388 |
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| Kegg Compound ID | C11821 |
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| YMDB ID | Not Available |
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| ECMDB ID | ECMDB23110 |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1. |
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