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 21:55:18 UTC |
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Update Date | 2021-09-26 22:52:45 UTC |
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HMDB ID | HMDB0244787 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine |
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Description | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine, also known as 6-amino-9-(tetrahydro-2-furyl)-9H-purine or 9-(tetrahydro-2-furyl)-adenine, 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 significant number of articles have been published on 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(tetrahydrofuran-2-yl)-9h-purin-6-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(Tetrahydrofuran-2-yl)-9h-purin-6-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 | NC1=NC=NC2=C1N=CN2C1CCCO1 InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12) |
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Synonyms | Value | Source |
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6-Amino-9-(tetrahydro-2-furyl)-9H-purine | ChEBI | 9-(Tetrahydro-2-furanyl)-9H-purin-6-amine | ChEBI | 9-(Tetrahydro-2-furyl)-adenine | ChEBI | SQ 22,536 | ChEBI | SQ 22536 | ChEBI | SQ-22536 | ChEBI | SQ22536 | ChEBI |
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Chemical Formula | C9H11N5O |
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Average Molecular Weight | 205.221 |
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Monoisotopic Molecular Weight | 205.096359994 |
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IUPAC Name | 9-(oxolan-2-yl)-9H-purin-6-amine |
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Traditional Name | 9-(oxolan-2-yl)purin-6-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC=NC2=C1N=CN2C1CCCO1 |
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InChI Identifier | InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12) |
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InChI Key | UKHMZCMKHPHFOT-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
- N-substituted imidazole
- Pyrimidine
- Imidolactam
- Azole
- Imidazole
- Tetrahydrofuran
- Heteroaromatic compound
- Azacycle
- Oxacycle
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Amine
- 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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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 140.698 | 30932474 | DeepCCS | [M-H]- | 138.313 | 30932474 | DeepCCS | [M-2H]- | 173.524 | 30932474 | DeepCCS | [M+Na]+ | 148.185 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1 | 2208.4 | Semi standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1 | 2099.5 | Standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1 | 3429.7 | Standard polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C | 2203.8 | Semi standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C | 2243.4 | Standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C | 3070.9 | Standard polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1 | 2404.8 | Semi standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1 | 2348.3 | Standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CCCO1 | 3507.6 | Standard polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C(C)(C)C | 2587.2 | Semi standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C(C)(C)C | 2745.3 | Standard non polar | 33892256 | 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1CCCO1)[Si](C)(C)C(C)(C)C | 3126.9 | 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 - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-4900000000-c0a3048e9da336a20503 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-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 - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 10V, Positive-QTOF | splash10-000i-0910000000-dd8586a89d7f56b646db | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 20V, Positive-QTOF | splash10-000i-0900000000-c1ee2199364d0258bae1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 40V, Positive-QTOF | splash10-066r-1900000000-d141bad88902442a1fdc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 10V, Negative-QTOF | splash10-001i-0930000000-71390610006383c1056d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 20V, Negative-QTOF | splash10-001i-0900000000-4cd2fdaab056e0237b7a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 40V, Negative-QTOF | splash10-053r-1900000000-903cdd0be2b68cf7a192 | 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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