Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:06:38 UTC |
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Update Date | 2021-09-26 22:56:34 UTC |
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HMDB ID | HMDB0247095 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-n-Propyluracil |
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Description | 6-n-Propyluracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 6-n-Propyluracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-n-propyluracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-n-Propyluracil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C7H10N2O2/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) |
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Synonyms | Not Available |
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Chemical Formula | C7H10N2O2 |
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Average Molecular Weight | 154.169 |
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Monoisotopic Molecular Weight | 154.07422757 |
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IUPAC Name | 6-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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Traditional Name | 6-propyl-1,3-dihydropyrimidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=CC(=O)NC(=O)N1 |
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InChI Identifier | InChI=1S/C7H10N2O2/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) |
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InChI Key | IMUTYIOWQFQGIC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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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 | Pyrimidones |
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Alternative Parents | |
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Substituents | - Pyrimidone
- Hydropyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Urea
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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6-n-Propyluracil,1TMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C)C(=O)[NH]1 | 1592.3 | Semi standard non polar | 33892256 | 6-n-Propyluracil,1TMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C)C(=O)[NH]1 | 1660.6 | Standard non polar | 33892256 | 6-n-Propyluracil,1TMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C)C(=O)[NH]1 | 1987.2 | Standard polar | 33892256 | 6-n-Propyluracil,1TMS,isomer #2 | CCCC1=CC(=O)[NH]C(=O)N1[Si](C)(C)C | 1624.5 | Semi standard non polar | 33892256 | 6-n-Propyluracil,1TMS,isomer #2 | CCCC1=CC(=O)[NH]C(=O)N1[Si](C)(C)C | 1712.5 | Standard non polar | 33892256 | 6-n-Propyluracil,1TMS,isomer #2 | CCCC1=CC(=O)[NH]C(=O)N1[Si](C)(C)C | 1986.7 | Standard polar | 33892256 | 6-n-Propyluracil,2TMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C | 1810.6 | Semi standard non polar | 33892256 | 6-n-Propyluracil,2TMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C | 1760.2 | Standard non polar | 33892256 | 6-n-Propyluracil,2TMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C | 1773.1 | Standard polar | 33892256 | 6-n-Propyluracil,1TBDMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 1774.7 | Semi standard non polar | 33892256 | 6-n-Propyluracil,1TBDMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 1887.0 | Standard non polar | 33892256 | 6-n-Propyluracil,1TBDMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1 | 2080.8 | Standard polar | 33892256 | 6-n-Propyluracil,1TBDMS,isomer #2 | CCCC1=CC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C | 1806.2 | Semi standard non polar | 33892256 | 6-n-Propyluracil,1TBDMS,isomer #2 | CCCC1=CC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C | 1956.8 | Standard non polar | 33892256 | 6-n-Propyluracil,1TBDMS,isomer #2 | CCCC1=CC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C | 2074.5 | Standard polar | 33892256 | 6-n-Propyluracil,2TBDMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 2098.1 | Semi standard non polar | 33892256 | 6-n-Propyluracil,2TBDMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 2205.0 | Standard non polar | 33892256 | 6-n-Propyluracil,2TBDMS,isomer #1 | CCCC1=CC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C | 2026.7 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 6-n-Propyluracil GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2900000000-d73def2e60138c94b0be | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-n-Propyluracil GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-n-Propyluracil 10V, Positive-QTOF | splash10-0a4i-0900000000-1d058cd582ef9234373b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-n-Propyluracil 20V, Positive-QTOF | splash10-0a4i-4900000000-0833552b60a910da4526 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-n-Propyluracil 40V, Positive-QTOF | splash10-014i-9000000000-32ea12bb5dc7ec4c7e9b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-n-Propyluracil 10V, Negative-QTOF | splash10-0udl-4900000000-c689131a35ced6b03c63 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-n-Propyluracil 20V, Negative-QTOF | splash10-0006-9200000000-02722a58582eae792815 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-n-Propyluracil 40V, Negative-QTOF | splash10-0006-9000000000-f4df12aea3acd1057f6e | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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