Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:43:39 UTC |
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Updated at | 2022-09-07 20:43:39 UTC |
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NP-MRD ID | NP0256022 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-hydroxy-6-(1-hydroxypropyl)-3-methylpteridin-4-one |
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Description | 2-Hydroxy-6-(1-hydroxypropyl)-3-methyl-3,4-dihydropteridin-4-one belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 2-hydroxy-6-(1-hydroxypropyl)-3-methylpteridin-4-one is found in Leucetta microraphis and Odontosyllis undecimdonta. 2-Hydroxy-6-(1-hydroxypropyl)-3-methyl-3,4-dihydropteridin-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(O)C1=CN=C2NC(=O)N(C)C(=O)C2=N1 InChI=1S/C10H12N4O3/c1-3-6(15)5-4-11-8-7(12-5)9(16)14(2)10(17)13-8/h4,6,15H,3H2,1-2H3,(H,11,13,17) |
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Synonyms | Not Available |
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Chemical Formula | C10H12N4O3 |
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Average Mass | 236.2310 Da |
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Monoisotopic Mass | 236.09094 Da |
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IUPAC Name | 6-(1-hydroxypropyl)-3-methyl-1,2,3,4-tetrahydropteridine-2,4-dione |
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Traditional Name | 6-(1-hydroxypropyl)-3-methyl-1H-pteridine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC(O)C1=CN=C2NC(=O)N(C)C(=O)C2=N1 |
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InChI Identifier | InChI=1S/C10H12N4O3/c1-3-6(15)5-4-11-8-7(12-5)9(16)14(2)10(17)13-8/h4,6,15H,3H2,1-2H3,(H,11,13,17) |
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InChI Key | RAFNDTKRUKYWEZ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pteridines and derivatives |
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Sub Class | Not Available |
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Direct Parent | Pteridines and derivatives |
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Alternative Parents | |
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Substituents | - Pteridine
- Pyrimidone
- Pyrazine
- Pyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Secondary alcohol
- Urea
- Azacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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