Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 19:24:43 UTC |
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Updated at | 2022-09-05 19:24:44 UTC |
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NP-MRD ID | NP0218672 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,7-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)-tetrahydro-4h-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-one |
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Description | 2,7-Dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-one belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. 2,7-dihydroxy-6-(2-hydroxy-4-iminopyrimidin-1-yl)-tetrahydro-4h-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-one is found in Pisum sativum. 2,7-Dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | NC1=NC(=O)N(C=C1)C1OC2COP(O)(=O)OC2C1O InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14) |
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Synonyms | Not Available |
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Chemical Formula | C9H12N3O7P |
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Average Mass | 305.1830 Da |
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Monoisotopic Mass | 305.04129 Da |
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IUPAC Name | 4-amino-1-{2,7-dihydroxy-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-1,2-dihydropyrimidin-2-one |
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Traditional Name | 4-amino-1-{2,7-dihydroxy-2-oxo-tetrahydro-4H-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}pyrimidin-2-one |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC(=O)N(C=C1)C1OC2COP(O)(=O)OC2C1O |
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InChI Identifier | InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14) |
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InChI Key | WCPTXJJVVDAEMW-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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Pentose phosphates |
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Alternative Parents | |
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Substituents | - Pentose phosphate
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Aminopyrimidine
- Pyrimidone
- Hydropyrimidine
- Organic phosphoric acid derivative
- Primary aromatic amine
- Pyrimidine
- Imidolactam
- Heteroaromatic compound
- Oxolane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Primary amine
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organopnictogen 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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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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