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 22:06:55 UTC |
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Update Date | 2021-09-26 22:53:09 UTC |
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HMDB ID | HMDB0245000 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine |
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Description | [5-(6-chloro-2-imino-2,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methanol belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleosides. Purine 2',3'-dideoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review very few articles have been published on [5-(6-chloro-2-imino-2,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-6-chloro-9-(2,3-dideoxy-beta-d-glycero-pentofuranosyl)-9h-purine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 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=NC2=C(N=CN2C2CCC(CO)O2)C(Cl)=N1 InChI=1S/C10H12ClN5O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15) |
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Synonyms | Value | Source |
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2-Amino-6-chloro-9-(2,3-dideoxy-b-D-glycero-pentofuranosyl)-9H-purine | Generator | 2-Amino-6-chloro-9-(2,3-dideoxy-β-D-glycero-pentofuranosyl)-9H-purine | Generator |
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Chemical Formula | C10H12ClN5O2 |
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Average Molecular Weight | 269.69 |
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Monoisotopic Molecular Weight | 269.0679523 |
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IUPAC Name | [5-(2-amino-6-chloro-9H-purin-9-yl)oxolan-2-yl]methanol |
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Traditional Name | [5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methanol |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC2=C(N=CN2C2CCC(CO)O2)C(Cl)=N1 |
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InChI Identifier | InChI=1S/C10H12ClN5O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15) |
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InChI Key | REYMCWJLONLXGP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleosides. Purine 2',3'-dideoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleosides |
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Sub Class | Purine 2',3'-dideoxyribonucleosides |
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Direct Parent | Purine 2',3'-dideoxyribonucleosides |
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Alternative Parents | |
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Substituents | - Purine 2',3'-dideoxyribonucleoside
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- Halopyrimidine
- Aryl chloride
- Aryl halide
- Pyrimidine
- N-substituted imidazole
- Heteroaromatic compound
- Azole
- Imidazole
- Oxolane
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organohalogen compound
- Primary alcohol
- Primary amine
- Organic nitrogen compound
- Amine
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organochloride
- Organonitrogen compound
- Organooxygen 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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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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2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1 | 2565.8 | Semi standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1 | 2580.9 | Standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TMS,isomer #1 | C[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1 | 3538.5 | Standard polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C | 2577.7 | Semi standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C | 2731.8 | Standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C | 3684.5 | Standard polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,3TMS,isomer #1 | C[Si](C)(C)OCC1CCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1 | 2588.8 | Semi standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,3TMS,isomer #1 | C[Si](C)(C)OCC1CCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1 | 2763.7 | Standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,3TMS,isomer #1 | C[Si](C)(C)OCC1CCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1 | 3214.9 | Standard polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1 | 2947.0 | Semi standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1 | 3084.3 | Standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1 | 3559.9 | Standard polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C | 2975.0 | Semi standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C | 3204.8 | Standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C | 3603.5 | Standard polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1 | 3136.1 | Semi standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1 | 3432.6 | Standard non polar | 33892256 | 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(Cl)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1 | 3369.7 | 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 - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9240000000-67d82bbac47268f54bc5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 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-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 10V, Positive-QTOF | splash10-00di-0900000000-fa3ec9f7b8f59958cd43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 20V, Positive-QTOF | splash10-00di-0900000000-fa3ec9f7b8f59958cd43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 40V, Positive-QTOF | splash10-003r-0900000000-fde0405c56b2791ccc7c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 10V, Negative-QTOF | splash10-014i-0190000000-ed9801a82f1ca3fae1d7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 20V, Negative-QTOF | splash10-001i-0900000000-64c2a89c8e33337b9122 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-6-chloro-9-(2,3-dideoxy-beta-D-glycero-pentofuranosyl)-9H-purine 40V, Negative-QTOF | splash10-001i-0900000000-85fa2a8f017d9ff65c13 | 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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