Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:33:13 UTC |
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Update Date | 2021-09-26 22:53:58 UTC |
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HMDB ID | HMDB0245488 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- |
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Description | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-, also known as 1-(2,3-dihydro-2-furanyl)-5-fluoro-2,4(1H,3H)-pyrimidinedione or dehydroftorafur, belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4(1h,3h)-pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 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 | FC1=CN(C2CC=CO2)C(=O)NC1=O InChI=1S/C8H7FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h1,3-4,6H,2H2,(H,10,12,13) |
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Synonyms | Value | Source |
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1-(2,3-Dihydro-2-furanyl)-5-fluoro-2,4(1H,3H)-pyrimidinedione | HMDB | Dehydroftorafur | HMDB | Dehydroftorafur, (R)-isomer | HMDB | Dehydroftorafur, (S)-isomer | HMDB |
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Chemical Formula | C8H7FN2O3 |
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Average Molecular Weight | 198.153 |
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Monoisotopic Molecular Weight | 198.044070256 |
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IUPAC Name | 1-(2,3-dihydrofuran-2-yl)-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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Traditional Name | 1-(2,3-dihydrofuran-2-yl)-5-fluoro-3H-pyrimidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | FC1=CN(C2CC=CO2)C(=O)NC1=O |
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InChI Identifier | InChI=1S/C8H7FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h1,3-4,6H,2H2,(H,10,12,13) |
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InChI Key | PDLPZZHYCMXDCF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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 | Halopyrimidines |
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Alternative Parents | |
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Substituents | - Halopyrimidine
- Pyrimidone
- Aryl fluoride
- Aryl halide
- Hydropyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Dihydrofuran
- Urea
- Lactam
- Oxacycle
- Azacycle
- Organopnictogen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- | FC1=CN(C2CC=CO2)C(=O)NC1=O | 2218.5 | Standard polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- | FC1=CN(C2CC=CO2)C(=O)NC1=O | 1619.8 | Standard non polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- | FC1=CN(C2CC=CO2)C(=O)NC1=O | 1725.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C(F)=CN(C2CC=CO2)C1=O | 1844.8 | Semi standard non polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C(F)=CN(C2CC=CO2)C1=O | 1556.5 | Standard non polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C(F)=CN(C2CC=CO2)C1=O | 2396.1 | Standard polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CC=CO2)C1=O | 2083.5 | Semi standard non polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CC=CO2)C1=O | 1758.4 | Standard non polar | 33892256 | 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CC=CO2)C1=O | 2471.4 | 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 - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9800000000-b9a2bf615c8bfc1f43ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 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 - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 10V, Positive-QTOF | splash10-015c-9600000000-5a01da8c6bcf8b5594ce | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 20V, Positive-QTOF | splash10-00l2-5900000000-abe4f50f6fa229de9d6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 40V, Positive-QTOF | splash10-03fu-9400000000-be2f96c887f556456d79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 10V, Negative-QTOF | splash10-0002-0900000000-c6a8b428b1a247d84bc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 20V, Negative-QTOF | splash10-002g-6900000000-38d478ff02e86e98d10a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro- 40V, Negative-QTOF | splash10-0006-9200000000-053ec4be6789e23200e3 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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