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 22:13:54 UTC |
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Update Date | 2021-09-26 22:53:24 UTC |
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HMDB ID | HMDB0245129 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Fluoroadenine |
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Description | 2-Fluoroadenine, also known as 2-fad or BRN 0610958, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a small amount of articles have been published on 2-Fluoroadenine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-fluoroadenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Fluoroadenine 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 | InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) |
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Synonyms | Value | Source |
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2-Fad | ChEBI | 2-Fluoro-1H-purin-6-amine | ChEBI | 2-Fluoro-6-aminopurine | ChEBI | 2-Fluoro-7(9)H-purin-6-ylamine | ChEBI | BRN 0610958 | ChEBI | F-Ade | ChEBI | NSC 27364 | ChEBI | SRI 774 | ChEBI |
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Chemical Formula | C5H4FN5 |
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Average Molecular Weight | 153.1172 |
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Monoisotopic Molecular Weight | 153.045073358 |
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IUPAC Name | 2-fluoro-3H-purin-6-amine |
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Traditional Name | 2-fluoro-3H-purin-6-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=C2N=CN=C2NC(F)=N1 |
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InChI Identifier | InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) |
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InChI Key | WKMPTBDYDNUJLF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | 6-aminopurines |
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Alternative Parents | |
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Substituents | - 6-aminopurine
- Aminopyrimidine
- 2-halopyrimidine
- Halopyrimidine
- Aryl fluoride
- Aryl halide
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Azole
- Imidazole
- Azacycle
- Organofluoride
- Organonitrogen compound
- Primary amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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-Fluoroadenine,1TMS,isomer #1 | C[Si](C)(C)NC1=C2N=CN=C2[NH]C(F)=N1 | 1868.8 | Semi standard non polar | 33892256 | 2-Fluoroadenine,1TMS,isomer #1 | C[Si](C)(C)NC1=C2N=CN=C2[NH]C(F)=N1 | 1705.3 | Standard non polar | 33892256 | 2-Fluoroadenine,1TMS,isomer #1 | C[Si](C)(C)NC1=C2N=CN=C2[NH]C(F)=N1 | 2699.0 | Standard polar | 33892256 | 2-Fluoroadenine,1TMS,isomer #2 | C[Si](C)(C)N1C(F)=NC(N)=C2N=CN=C21 | 1883.7 | Semi standard non polar | 33892256 | 2-Fluoroadenine,1TMS,isomer #2 | C[Si](C)(C)N1C(F)=NC(N)=C2N=CN=C21 | 1710.5 | Standard non polar | 33892256 | 2-Fluoroadenine,1TMS,isomer #2 | C[Si](C)(C)N1C(F)=NC(N)=C2N=CN=C21 | 2747.1 | Standard polar | 33892256 | 2-Fluoroadenine,2TMS,isomer #1 | C[Si](C)(C)N(C1=C2N=CN=C2[NH]C(F)=N1)[Si](C)(C)C | 1794.8 | Semi standard non polar | 33892256 | 2-Fluoroadenine,2TMS,isomer #1 | C[Si](C)(C)N(C1=C2N=CN=C2[NH]C(F)=N1)[Si](C)(C)C | 1829.3 | Standard non polar | 33892256 | 2-Fluoroadenine,2TMS,isomer #1 | C[Si](C)(C)N(C1=C2N=CN=C2[NH]C(F)=N1)[Si](C)(C)C | 2389.3 | Standard polar | 33892256 | 2-Fluoroadenine,2TMS,isomer #2 | C[Si](C)(C)NC1=C2N=CN=C2N([Si](C)(C)C)C(F)=N1 | 1904.2 | Semi standard non polar | 33892256 | 2-Fluoroadenine,2TMS,isomer #2 | C[Si](C)(C)NC1=C2N=CN=C2N([Si](C)(C)C)C(F)=N1 | 1778.4 | Standard non polar | 33892256 | 2-Fluoroadenine,2TMS,isomer #2 | C[Si](C)(C)NC1=C2N=CN=C2N([Si](C)(C)C)C(F)=N1 | 2495.5 | Standard polar | 33892256 | 2-Fluoroadenine,3TMS,isomer #1 | C[Si](C)(C)N(C1=C2N=CN=C2N([Si](C)(C)C)C(F)=N1)[Si](C)(C)C | 1877.1 | Semi standard non polar | 33892256 | 2-Fluoroadenine,3TMS,isomer #1 | C[Si](C)(C)N(C1=C2N=CN=C2N([Si](C)(C)C)C(F)=N1)[Si](C)(C)C | 1929.3 | Standard non polar | 33892256 | 2-Fluoroadenine,3TMS,isomer #1 | C[Si](C)(C)N(C1=C2N=CN=C2N([Si](C)(C)C)C(F)=N1)[Si](C)(C)C | 2083.5 | Standard polar | 33892256 | 2-Fluoroadenine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=C2N=CN=C2[NH]C(F)=N1 | 2084.6 | Semi standard non polar | 33892256 | 2-Fluoroadenine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=C2N=CN=C2[NH]C(F)=N1 | 1928.6 | Standard non polar | 33892256 | 2-Fluoroadenine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=C2N=CN=C2[NH]C(F)=N1 | 2779.4 | Standard polar | 33892256 | 2-Fluoroadenine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(F)=NC(N)=C2N=CN=C21 | 2119.8 | Semi standard non polar | 33892256 | 2-Fluoroadenine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(F)=NC(N)=C2N=CN=C21 | 1939.8 | Standard non polar | 33892256 | 2-Fluoroadenine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(F)=NC(N)=C2N=CN=C21 | 2772.4 | Standard polar | 33892256 | 2-Fluoroadenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=C2N=CN=C2[NH]C(F)=N1)[Si](C)(C)C(C)(C)C | 2172.6 | Semi standard non polar | 33892256 | 2-Fluoroadenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=C2N=CN=C2[NH]C(F)=N1)[Si](C)(C)C(C)(C)C | 2263.0 | Standard non polar | 33892256 | 2-Fluoroadenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=C2N=CN=C2[NH]C(F)=N1)[Si](C)(C)C(C)(C)C | 2481.2 | Standard polar | 33892256 | 2-Fluoroadenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C(F)=N1 | 2293.9 | Semi standard non polar | 33892256 | 2-Fluoroadenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C(F)=N1 | 2205.8 | Standard non polar | 33892256 | 2-Fluoroadenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C(F)=N1 | 2582.7 | Standard polar | 33892256 | 2-Fluoroadenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C(F)=N1)[Si](C)(C)C(C)(C)C | 2448.3 | Semi standard non polar | 33892256 | 2-Fluoroadenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C(F)=N1)[Si](C)(C)C(C)(C)C | 2549.4 | Standard non polar | 33892256 | 2-Fluoroadenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C(F)=N1)[Si](C)(C)C(C)(C)C | 2374.8 | 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-Fluoroadenine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-3900000000-b1c736fdf501f9e8fa61 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Fluoroadenine 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-Fluoroadenine 10V, Negative-QTOF | splash10-0udi-0900000000-dc9dfd033d658ee878a0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Fluoroadenine 20V, Negative-QTOF | splash10-0udi-2900000000-faf475dbfff15542260b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Fluoroadenine 40V, Negative-QTOF | splash10-05nf-9600000000-5437280f2fb39173af53 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Fluoroadenine 10V, Positive-QTOF | splash10-0udi-0900000000-68ce23fe2bf00d062837 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Fluoroadenine 20V, Positive-QTOF | splash10-0udi-0900000000-68ce23fe2bf00d062837 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Fluoroadenine 40V, Positive-QTOF | splash10-0a4i-2900000000-9ff51ac36ec3614bd578 | 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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