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 07:05:02 UTC |
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Update Date | 2021-09-26 23:01:22 UTC |
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HMDB ID | HMDB0250110 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Chloro-2'-deoxyuridine |
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Description | 5-Chloro-2'-deoxyuridine, also known as 2'-deoxy-5-chlorouridine, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 5-Chloro-2'-deoxyuridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chloro-2'-deoxyuridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Chloro-2'-deoxyuridine 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 | OCC1OC(CC1O)N1C=C(Cl)C(=O)NC1=O InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16) |
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Synonyms | Value | Source |
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5-Chlorodeoxyuridine | MeSH | 2'-Deoxy-5-chlorouridine | MeSH |
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Chemical Formula | C9H11ClN2O5 |
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Average Molecular Weight | 262.65 |
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Monoisotopic Molecular Weight | 262.0356492 |
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IUPAC Name | 5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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Traditional Name | 5-chloro-2'-deoxyuridine |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(CC1O)N1C=C(Cl)C(=O)NC1=O |
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InChI Identifier | InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16) |
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InChI Key | NJCXGFKPQSFZIB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Pyrimidine nucleosides |
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Sub Class | Pyrimidine 2'-deoxyribonucleosides |
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Direct Parent | Pyrimidine 2'-deoxyribonucleosides |
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Alternative Parents | |
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Substituents | - Pyrimidine 2'-deoxyribonucleoside
- Halopyrimidine
- Pyrimidone
- Aryl chloride
- Aryl halide
- Hydropyrimidine
- Pyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Lactam
- Urea
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen 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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5-Chloro-2'-deoxyuridine,3TMS,isomer #1 | C[Si](C)(C)OCC1OC(N2C=C(Cl)C(=O)N([Si](C)(C)C)C2=O)CC1O[Si](C)(C)C | 2414.6 | Semi standard non polar | 33892256 | 5-Chloro-2'-deoxyuridine,3TMS,isomer #1 | C[Si](C)(C)OCC1OC(N2C=C(Cl)C(=O)N([Si](C)(C)C)C2=O)CC1O[Si](C)(C)C | 2470.9 | Standard non polar | 33892256 | 5-Chloro-2'-deoxyuridine,3TMS,isomer #1 | C[Si](C)(C)OCC1OC(N2C=C(Cl)C(=O)N([Si](C)(C)C)C2=O)CC1O[Si](C)(C)C | 2686.8 | Standard polar | 33892256 | 5-Chloro-2'-deoxyuridine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O[Si](C)(C)C(C)(C)C | 3130.8 | Semi standard non polar | 33892256 | 5-Chloro-2'-deoxyuridine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O[Si](C)(C)C(C)(C)C | 3091.1 | Standard non polar | 33892256 | 5-Chloro-2'-deoxyuridine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O[Si](C)(C)C(C)(C)C | 2965.7 | 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 - 5-Chloro-2'-deoxyuridine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9140000000-4db1a75877e9cbb1811e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-2'-deoxyuridine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 5-Chloro-2'-deoxyuridine 10V, Positive-QTOF | splash10-03dj-0590000000-4bb8503cc96cfb733d42 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2'-deoxyuridine 20V, Positive-QTOF | splash10-0002-2900000000-e1f2621b946f7e3df754 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2'-deoxyuridine 40V, Positive-QTOF | splash10-0002-2900000000-0bf19767062d663ef39a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2'-deoxyuridine 10V, Negative-QTOF | splash10-03dl-0290000000-110761e89e9a23341fbc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2'-deoxyuridine 20V, Negative-QTOF | splash10-0006-5920000000-fda5f39db03b6f3b85b5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-2'-deoxyuridine 40V, Negative-QTOF | splash10-0006-9200000000-9cc286929730daa884e4 | 2021-10-12 | Wishart Lab | View Spectrum |
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