Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:49:04 UTC |
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Update Date | 2023-02-21 17:30:20 UTC |
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HMDB ID | HMDB0061120 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-4-aminopyridine sulfate |
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Description | 3-Hydroxy-4-aminopyridine sulfate is a metabolite of dalfampridine. 4-Aminopyridine (fampridine, dalfampridine) is an organic compound with the chemical formula C5H4N–NH2. The molecule is one of the three isomeric amines of pyridine. It is used primarily as a research tool, in characterizing subtypes of potassium channel, and has also been used to manage some of the symptoms of multiple sclerosis, and is indicated for symptomatic improvement of walking in adults with several variations of the disease. (Wikipedia) |
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Structure | NC1=C(OS(O)(=O)=O)C=NC=C1 InChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10) |
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Synonyms | Value | Source |
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3-Hydroxy-4-aminopyridine sulfuric acid | Generator | 3-Hydroxy-4-aminopyridine sulphate | Generator | 3-Hydroxy-4-aminopyridine sulphuric acid | Generator |
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Chemical Formula | C5H6N2O4S |
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Average Molecular Weight | 190.177 |
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Monoisotopic Molecular Weight | 190.00482738 |
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IUPAC Name | (4-aminopyridin-3-yl)oxidanesulfonic acid |
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Traditional Name | (4-aminopyridin-3-yl)oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | NC1=C(OS(O)(=O)=O)C=NC=C1 |
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InChI Identifier | InChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10) |
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InChI Key | UHYGMFPQJLJNNE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Arylsulfates |
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Alternative Parents | |
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Substituents | - Arylsulfate
- Aminopyridine
- Pyridine
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- 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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3-Hydroxy-4-aminopyridine sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N | 1838.5 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N | 1764.6 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N | 3140.5 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O | 1918.7 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O | 1824.6 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TMS,isomer #2 | C[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O | 2922.1 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O[Si](C)(C)C | 1926.1 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O[Si](C)(C)C | 1935.2 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O[Si](C)(C)C | 2596.7 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=NC=C1OS(=O)(=O)O)[Si](C)(C)C | 1932.1 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=NC=C1OS(=O)(=O)O)[Si](C)(C)C | 1998.6 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=NC=C1OS(=O)(=O)O)[Si](C)(C)C | 2678.5 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1935.7 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2092.3 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,3TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2428.1 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N | 2101.8 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N | 2021.8 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N | 3180.9 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O | 2161.7 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O | 2059.5 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O | 2998.6 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2384.8 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2443.0 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=NC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2734.4 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=NC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2391.6 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=NC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2460.8 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=NC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C | 2749.5 | Standard polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2575.1 | Semi standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2826.0 | Standard non polar | 33892256 | 3-Hydroxy-4-aminopyridine sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CN=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2660.0 | 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 - 3-Hydroxy-4-aminopyridine sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fu-3900000000-14a0a9b8c0233e795946 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 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 - 3-Hydroxy-4-aminopyridine sulfate 10V, Positive-QTOF | splash10-0006-0900000000-15fd0f268834415e6235 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 20V, Positive-QTOF | splash10-0229-1900000000-a28f995a6b61a80739dd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 40V, Positive-QTOF | splash10-0udi-9000000000-bc199ef54ce7c33a558d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 10V, Negative-QTOF | splash10-000i-0900000000-6ad8fb9be324e6919f25 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 20V, Negative-QTOF | splash10-0a4i-2900000000-e26c2a8d3508675091df | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 40V, Negative-QTOF | splash10-053r-9300000000-5900db362b4bbc8edd1a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 10V, Positive-QTOF | splash10-03dl-0900000000-5c7620530b395bbc305a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 20V, Positive-QTOF | splash10-03di-3900000000-774fa2d05420b0a63ed6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 40V, Positive-QTOF | splash10-002g-9000000000-2ae412474eab3a73ff71 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 10V, Negative-QTOF | splash10-000i-0900000000-caedb6fa0913338d63ba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 20V, Negative-QTOF | splash10-000i-0900000000-caedb6fa0913338d63ba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-aminopyridine sulfate 40V, Negative-QTOF | splash10-0159-9200000000-5c3733e3aae72cef3bfd | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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