| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 08:05:18 UTC |
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| Update Date | 2016-08-01 19:18:54 UTC |
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| Lmdb | LMDB00923 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Vinylbital |
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| Description | Vinylbital, also known as vinylbitone, belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Vinylbital is an extremely weak basic (essentially neutral) compound (based on its pKa). It was developed by Aktieboleget Pharmacia in the 1950s. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Vinylbitone | Kegg | | 5- Vinyl-5-(1-methylbutyl)barbituric acid | MeSH | | Bykonox | MeSH | | Speda | MeSH | | Suppoptanox | MeSH | | Butylvinal | MeSH | | Butylvinal, (-)-isomer | MeSH |
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| Chemical Formula | C11H16N2O3 |
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| Average Molecular Weight | 224.26 |
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| Monoisotopic Molecular Weight | 224.116092383 |
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| IUPAC Name | 5-ethenyl-4,6-dihydroxy-5-(pentan-2-yl)-2,5-dihydropyrimidin-2-one |
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| Traditional Name | speda |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC(C)C1(C=C)C(O)=NC(=O)N=C1O |
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| InChI Identifier | InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16) |
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| InChI Key | KGKJZEKQJQQOTD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Barbituric acid derivatives |
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| Alternative Parents | |
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| Substituents | - Barbiturate
- N-acyl urea
- Ureide
- 1,3-diazinane
- Dicarboximide
- Urea
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | 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 | splash10-0a4l-6910000000-45c002b8e7e2cacf8e9c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1290000000-480bd7293d5cb6e08fe7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfr-1910000000-8480c995790aa1d3e440 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9100000000-c387c0d7efcf6599e21f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-007o-8960000000-1af46c2654fd3c1501ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9710000000-05382ed47f03ae9fca94 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9500000000-dade22662680d6b7f7ba | Spectrum |
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