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 08:22:10 UTC |
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Update Date | 2021-09-26 23:02:54 UTC |
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HMDB ID | HMDB0251085 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dexelvucitabine |
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Description | Dexelvucitabine belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others. Based on a literature review a small amount of articles have been published on Dexelvucitabine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dexelvucitabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dexelvucitabine 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 | NC1=NC(=O)N(C=C1F)C1OC(CO)C=C1 InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15) |
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Synonyms | Not Available |
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Chemical Formula | C9H10FN3O3 |
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Average Molecular Weight | 227.195 |
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Monoisotopic Molecular Weight | 227.070619357 |
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IUPAC Name | 4-amino-5-fluoro-1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,2-dihydropyrimidin-2-one |
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Traditional Name | dexelvucitabine |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC(=O)N(C=C1F)C1OC(CO)C=C1 |
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InChI Identifier | InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15) |
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InChI Key | HSBKFSPNDWWPSL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Nucleoside and nucleotide analogues |
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Sub Class | Not Available |
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Direct Parent | Nucleoside and nucleotide analogues |
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Alternative Parents | |
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Substituents | - Aminopyrimidine
- Halopyrimidine
- Pyrimidone
- Aryl fluoride
- Aryl halide
- Hydropyrimidine
- Pyrimidine
- Imidolactam
- Dihydrofuran
- Heteroaromatic compound
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Primary amine
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Dexelvucitabine,1TMS,isomer #1 | C[Si](C)(C)OCC1C=CC(N2C=C(F)C(N)=NC2=O)O1 | 2099.6 | Semi standard non polar | 33892256 | Dexelvucitabine,1TMS,isomer #1 | C[Si](C)(C)OCC1C=CC(N2C=C(F)C(N)=NC2=O)O1 | 1941.5 | Standard non polar | 33892256 | Dexelvucitabine,1TMS,isomer #1 | C[Si](C)(C)OCC1C=CC(N2C=C(F)C(N)=NC2=O)O1 | 3066.3 | Standard polar | 33892256 | Dexelvucitabine,1TMS,isomer #2 | C[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO)O2)C=C1F | 2174.0 | Semi standard non polar | 33892256 | Dexelvucitabine,1TMS,isomer #2 | C[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO)O2)C=C1F | 1953.7 | Standard non polar | 33892256 | Dexelvucitabine,1TMS,isomer #2 | C[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO)O2)C=C1F | 3235.7 | Standard polar | 33892256 | Dexelvucitabine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO[Si](C)(C)C)O2)C=C1F | 2201.8 | Semi standard non polar | 33892256 | Dexelvucitabine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO[Si](C)(C)C)O2)C=C1F | 1917.8 | Standard non polar | 33892256 | Dexelvucitabine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO[Si](C)(C)C)O2)C=C1F | 2762.6 | Standard polar | 33892256 | Dexelvucitabine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC(=O)N(C2C=CC(CO)O2)C=C1F)[Si](C)(C)C | 2177.6 | Semi standard non polar | 33892256 | Dexelvucitabine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC(=O)N(C2C=CC(CO)O2)C=C1F)[Si](C)(C)C | 2123.4 | Standard non polar | 33892256 | Dexelvucitabine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC(=O)N(C2C=CC(CO)O2)C=C1F)[Si](C)(C)C | 3000.4 | Standard polar | 33892256 | Dexelvucitabine,3TMS,isomer #1 | C[Si](C)(C)OCC1C=CC(N2C=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O1 | 2196.3 | Semi standard non polar | 33892256 | Dexelvucitabine,3TMS,isomer #1 | C[Si](C)(C)OCC1C=CC(N2C=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O1 | 2163.2 | Standard non polar | 33892256 | Dexelvucitabine,3TMS,isomer #1 | C[Si](C)(C)OCC1C=CC(N2C=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O1 | 2548.3 | Standard polar | 33892256 | Dexelvucitabine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1C=CC(N2C=C(F)C(N)=NC2=O)O1 | 2355.9 | Semi standard non polar | 33892256 | Dexelvucitabine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1C=CC(N2C=C(F)C(N)=NC2=O)O1 | 2141.3 | Standard non polar | 33892256 | Dexelvucitabine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1C=CC(N2C=C(F)C(N)=NC2=O)O1 | 3161.3 | Standard polar | 33892256 | Dexelvucitabine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO)O2)C=C1F | 2415.1 | Semi standard non polar | 33892256 | Dexelvucitabine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO)O2)C=C1F | 2153.7 | Standard non polar | 33892256 | Dexelvucitabine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO)O2)C=C1F | 3258.1 | Standard polar | 33892256 | Dexelvucitabine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO[Si](C)(C)C(C)(C)C)O2)C=C1F | 2637.2 | Semi standard non polar | 33892256 | Dexelvucitabine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO[Si](C)(C)C(C)(C)C)O2)C=C1F | 2281.4 | Standard non polar | 33892256 | Dexelvucitabine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=CC(CO[Si](C)(C)C(C)(C)C)O2)C=C1F | 2912.5 | Standard polar | 33892256 | Dexelvucitabine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2C=CC(CO)O2)C=C1F)[Si](C)(C)C(C)(C)C | 2596.9 | Semi standard non polar | 33892256 | Dexelvucitabine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2C=CC(CO)O2)C=C1F)[Si](C)(C)C(C)(C)C | 2572.8 | Standard non polar | 33892256 | Dexelvucitabine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2C=CC(CO)O2)C=C1F)[Si](C)(C)C(C)(C)C | 3048.9 | Standard polar | 33892256 | Dexelvucitabine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1C=CC(N2C=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O1 | 2839.9 | Semi standard non polar | 33892256 | Dexelvucitabine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1C=CC(N2C=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O1 | 2822.0 | Standard non polar | 33892256 | Dexelvucitabine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1C=CC(N2C=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O1 | 2796.8 | Standard polar | 33892256 |
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