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 22:01:26 UTC |
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Update Date | 2021-09-26 22:53:00 UTC |
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HMDB ID | HMDB0244899 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine |
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Description | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, also known as 4-aminopyrazolo(3,4-D)pyrimidine or 4APP-4, belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring. Based on a literature review very few articles have been published on 1H-Pyrazolo[3,4-d]pyrimidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-pyrazolo[3,4-d]pyrimidin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 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/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10) |
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Synonyms | Value | Source |
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4-Aminopyrazolo(3,4-D)pyrimidine | HMDB | 4APP-4 | HMDB | Aminopurinol | HMDB |
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Chemical Formula | C5H5N5 |
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Average Molecular Weight | 135.13 |
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Monoisotopic Molecular Weight | 135.054495181 |
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IUPAC Name | 1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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Traditional Name | 1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC=NC2=C1C=NN2 |
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InChI Identifier | InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10) |
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InChI Key | LHCPRYRLDOSKHK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrazolopyrimidines |
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Sub Class | Pyrazolo[3,4-d]pyrimidines |
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Direct Parent | Pyrazolo[3,4-d]pyrimidines |
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Alternative Parents | |
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Substituents | - Pyrazolo[3,4-d]pyrimidine
- Aminopyrimidine
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Pyrazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- 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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1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1C=N[NH]2 | 1902.4 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1C=N[NH]2 | 1817.0 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1C=N[NH]2 | 2785.1 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #2 | C[Si](C)(C)N1N=CC2=C(N)N=CN=C21 | 1693.8 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #2 | C[Si](C)(C)N1N=CC2=C(N)N=CN=C21 | 1673.7 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #2 | C[Si](C)(C)N1N=CC2=C(N)N=CN=C21 | 2763.1 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C | 1809.4 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C | 1882.6 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C | 2549.8 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #2 | C[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C | 1811.0 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #2 | C[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C | 1769.8 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #2 | C[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C | 2594.3 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C | 1847.8 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C | 1855.1 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C | 2292.3 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=N[NH]2 | 2126.4 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=N[NH]2 | 1977.4 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=N[NH]2 | 2866.7 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=CC2=C(N)N=CN=C21 | 1995.3 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=CC2=C(N)N=CN=C21 | 1858.4 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=CC2=C(N)N=CN=C21 | 2793.5 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C | 2239.0 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C | 2276.2 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C | 2629.2 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C | 2221.7 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C | 2154.9 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C | 2618.5 | Standard polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2384.5 | Semi standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2483.8 | Standard non polar | 33892256 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2486.9 | 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 - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-3900000000-e5ef6e791398f226172d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 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 - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 10V, Positive-QTOF | splash10-000i-0900000000-c1ee2199364d0258bae1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 20V, Positive-QTOF | splash10-000i-0900000000-f8593c31913e0a4ed846 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 40V, Positive-QTOF | splash10-000i-4900000000-ebd2340877dd5db797c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 10V, Negative-QTOF | splash10-001i-0900000000-f69382028826abe57580 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 20V, Negative-QTOF | splash10-001i-0900000000-e3934ffaa9760eb2d2f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 40V, Negative-QTOF | splash10-001i-1900000000-176d215fac9073e94899 | 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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