Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:42:27 UTC |
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Update Date | 2021-09-26 22:59:55 UTC |
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HMDB ID | HMDB0249204 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine |
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Description | BIIB021, also known as 94M or biib 021, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on BIIB021. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9h-purin-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-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 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) |
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Synonyms | Value | Source |
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94M | ChEBI | BIIB 021 | ChEBI | BIIB-021 | ChEBI | CNF2024 | ChEBI | 6-chloro-4MDMPA | MeSH | 6-chloro-9-(4-Methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-ylamine | MeSH |
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Chemical Formula | C14H15ClN6O |
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Average Molecular Weight | 318.762 |
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Monoisotopic Molecular Weight | 318.099586839 |
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IUPAC Name | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,9-dihydro-1H-purin-2-imine |
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Traditional Name | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-purin-2-imine |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C)C=NC(CN2C=NC3=C(Cl)NC(=N)N=C23)=C1C |
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InChI Identifier | InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) |
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InChI Key | QULDDKSCVCJTPV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring 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 | Purines and purine derivatives |
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Alternative Parents | |
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Substituents | - Purine
- Alkyl aryl ether
- Aminopyrimidine
- Methylpyridine
- Halopyrimidine
- Aryl chloride
- Aryl halide
- Pyrimidine
- Pyridine
- N-substituted imidazole
- Heteroaromatic compound
- Azole
- Imidazole
- Azacycle
- Ether
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- 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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6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N)N=C32)=C1C | 3022.1 | Semi standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N)N=C32)=C1C | 2823.5 | Standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N)N=C32)=C1C | 4321.8 | Standard polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #2 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C)N=C32)=C1C | 2853.6 | Semi standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #2 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C)N=C32)=C1C | 2927.3 | Standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TMS,isomer #2 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C)N=C32)=C1C | 4260.6 | Standard polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C32)=C1C | 2920.6 | Semi standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C32)=C1C | 2833.4 | Standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C)C(=N[Si](C)(C)C)N=C32)=C1C | 3905.5 | Standard polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N=C32)=C1C | 3198.9 | Semi standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N=C32)=C1C | 3040.0 | Standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N)N=C32)=C1C | 4195.2 | Standard polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #2 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C | 3078.5 | Semi standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #2 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C | 3101.3 | Standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,1TBDMS,isomer #2 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)[NH]C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C | 4199.8 | Standard polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TBDMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C | 3328.1 | Semi standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TBDMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C | 3222.3 | Standard non polar | 33892256 | 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine,2TBDMS,isomer #1 | COC1=C(C)C=NC(CN2C=NC3=C(Cl)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N=C32)=C1C | 3870.2 | 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 - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udv-1942000000-561ab1eaf63b5c57481e | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-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 - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Positive-QTOF | splash10-014i-0119000000-bd3582ca75de858fb631 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Positive-QTOF | splash10-0g4i-0924000000-eba4f8791b656a5bc925 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Positive-QTOF | splash10-00e9-1910000000-501656f356a1c65bbd69 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Negative-QTOF | splash10-0a4i-0091000000-66e5d12091428718f2cc | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Negative-QTOF | splash10-014i-0922000000-e9a1e3a52be0b4991116 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Negative-QTOF | splash10-05o0-1910000000-79bd2914ec5197f4c4ef | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Positive-QTOF | splash10-014i-0109000000-f7cf5860f2ed2e49f4fc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Positive-QTOF | splash10-0gb9-0918000000-b5f076797bcdcc4cec6f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Positive-QTOF | splash10-00di-0910000000-9bf0b0eba1e47a730a86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 10V, Negative-QTOF | splash10-014i-0009000000-825d41f12b3142c58e5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 20V, Negative-QTOF | splash10-014i-0598000000-68b50d86544db59ccc4b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine 40V, Negative-QTOF | splash10-001i-0900000000-c1316f6de51e67739fec | 2021-10-12 | Wishart Lab | View Spectrum |
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