Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 07:44:23 UTC |
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Update Date | 2021-09-24 07:44:23 UTC |
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HMDB ID | HMDB0304169 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-amino-2-methyl-5-phosphomethylpyrimidine |
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Description | 4-amino-2-methyl-5-phosphomethylpyrimidine, also known as hmp-P, belongs to aminopyrimidines and derivatives class of compounds. Those are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 4-amino-2-methyl-5-phosphomethylpyrimidine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4-amino-2-methyl-5-phosphomethylpyrimidine can be found in a number of food items such as chives, chestnut, common hazelnut, and lupine, which makes 4-amino-2-methyl-5-phosphomethylpyrimidine a potential biomarker for the consumption of these food products. |
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Structure | CC1=NC=C(COP([O-])([O-])=O)C(=N)N1 InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2 |
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Synonyms | Value | Source |
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4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine | ChEBI | 4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine | ChEBI | 4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine dianion | ChEBI | 4-amino-2-Methyl-5-(phosphonooxymethyl)pyrimidine | ChEBI |
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Chemical Formula | C6H8N3O4P |
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Average Molecular Weight | 217.122 |
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Monoisotopic Molecular Weight | 217.026339907 |
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IUPAC Name | (6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphate |
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Traditional Name | (4-imino-2-methyl-3H-pyrimidin-5-yl)methyl phosphate |
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CAS Registry Number | Not Available |
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SMILES | CC1=NC=C(COP([O-])([O-])=O)C(=N)N1 |
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InChI Identifier | InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2 |
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InChI Key | PKYFHKIYHBRTPI-UHFFFAOYSA-L |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Aminopyrimidines and derivatives |
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Alternative Parents | |
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Substituents | - Aminopyrimidine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Imidolactam
- Heteroaromatic compound
- Azacycle
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic anion
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]1 | 1823.7 | Semi standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]1 | 1974.1 | Standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)[NH]1 | 2931.4 | Standard polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #2 | CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C | 1961.3 | Semi standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #2 | CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C | 1964.9 | Standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TMS,isomer #2 | CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C | 3037.2 | Standard polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,2TMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C | 2000.9 | Semi standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,2TMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C | 2089.2 | Standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,2TMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C)N1[Si](C)(C)C | 2648.1 | Standard polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]1 | 2106.6 | Semi standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]1 | 2136.3 | Standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)[NH]1 | 2969.5 | Standard polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #2 | CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C | 2173.2 | Semi standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #2 | CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C | 2194.2 | Standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,1TBDMS,isomer #2 | CC1=NC=C(COP(=O)([O-])[O-])C(=N)N1[Si](C)(C)C(C)(C)C | 2955.3 | Standard polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,2TBDMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2475.8 | Semi standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,2TBDMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2500.1 | Standard non polar | 33892256 | 4-amino-2-methyl-5-phosphomethylpyrimidine,2TBDMS,isomer #1 | CC1=NC=C(COP(=O)([O-])[O-])C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C | 2713.8 | Standard polar | 33892256 |
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| NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
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