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 22:36:58 UTC |
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Update Date | 2021-09-26 22:54:05 UTC |
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HMDB ID | HMDB0245554 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2',5'-Dideoxyadenosine |
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Description | 5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-ol belongs to the class of organic compounds known as 2',5'-dideoxyribonucleosides. These are nucleosides characterized by a purine or pyrimidine base, which is N-linked to a 2',5'-dideoxyribose moiety. Based on a literature review very few articles have been published on 5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2',5'-dideoxyadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2',5'-Dideoxyadenosine 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 | CC1OC(CC1O)N1C=NC2=C1N=CN=C2N InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13) |
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Synonyms | Not Available |
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Chemical Formula | C10H13N5O2 |
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Average Molecular Weight | 235.247 |
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Monoisotopic Molecular Weight | 235.106924679 |
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IUPAC Name | 5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-ol |
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Traditional Name | 5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(CC1O)N1C=NC2=C1N=CN=C2N |
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InChI Identifier | InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13) |
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InChI Key | FFHPXOJTVQDVMO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2',5'-dideoxyribonucleosides. These are nucleosides characterized by a purine or pyrimidine base, which is N-linked to a 2',5'-dideoxyribose moiety. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | 2',5'-dideoxyribonucleosides |
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Sub Class | Not Available |
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Direct Parent | 2',5'-dideoxyribonucleosides |
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Alternative Parents | |
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Substituents | - 2',5'-dideoxyribonucleoside
- 6-aminopurine
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- N-substituted imidazole
- Pyrimidine
- Imidolactam
- Azole
- Imidazole
- Heteroaromatic compound
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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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2',5'-Dideoxyadenosine,2TMS,isomer #1 | CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C | 2344.7 | Semi standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TMS,isomer #1 | CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C | 2336.2 | Standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TMS,isomer #1 | CC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C | 3420.3 | Standard polar | 33892256 | 2',5'-Dideoxyadenosine,2TMS,isomer #2 | CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O | 2346.7 | Semi standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TMS,isomer #2 | CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O | 2536.4 | Standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TMS,isomer #2 | CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O | 3425.9 | Standard polar | 33892256 | 2',5'-Dideoxyadenosine,3TMS,isomer #1 | CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C | 2375.2 | Semi standard non polar | 33892256 | 2',5'-Dideoxyadenosine,3TMS,isomer #1 | CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C | 2498.6 | Standard non polar | 33892256 | 2',5'-Dideoxyadenosine,3TMS,isomer #1 | CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)CC1O[Si](C)(C)C | 2991.2 | Standard polar | 33892256 | 2',5'-Dideoxyadenosine,2TBDMS,isomer #1 | CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C | 2722.2 | Semi standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TBDMS,isomer #1 | CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C | 2838.8 | Standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TBDMS,isomer #1 | CC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C | 3525.4 | Standard polar | 33892256 | 2',5'-Dideoxyadenosine,2TBDMS,isomer #2 | CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O | 2717.6 | Semi standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TBDMS,isomer #2 | CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O | 3007.0 | Standard non polar | 33892256 | 2',5'-Dideoxyadenosine,2TBDMS,isomer #2 | CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O | 3467.4 | Standard polar | 33892256 | 2',5'-Dideoxyadenosine,3TBDMS,isomer #1 | CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C | 2899.2 | Semi standard non polar | 33892256 | 2',5'-Dideoxyadenosine,3TBDMS,isomer #1 | CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C | 3183.0 | Standard non polar | 33892256 | 2',5'-Dideoxyadenosine,3TBDMS,isomer #1 | CC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)CC1O[Si](C)(C)C(C)(C)C | 3205.2 | 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',5'-Dideoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-8930000000-3e150155f949feef9bdf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5'-Dideoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5'-Dideoxyadenosine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5'-Dideoxyadenosine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5'-Dideoxyadenosine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',5'-Dideoxyadenosine GC-MS (TBDMS_1_2) - 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 - 2',5'-Dideoxyadenosine 10V, Positive-QTOF | splash10-000i-0900000000-c1ee2199364d0258bae1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5'-Dideoxyadenosine 20V, Positive-QTOF | splash10-000i-0900000000-c1ee2199364d0258bae1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5'-Dideoxyadenosine 40V, Positive-QTOF | splash10-0670-1900000000-30275b60919aeb1d28a0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5'-Dideoxyadenosine 10V, Negative-QTOF | splash10-001i-0190000000-431845e941718e11d753 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5'-Dideoxyadenosine 20V, Negative-QTOF | splash10-001i-0900000000-acd39155280d96b4614a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',5'-Dideoxyadenosine 40V, Negative-QTOF | splash10-0a59-1900000000-ccdb7151bff538d7ceff | 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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