Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:33:17 UTC |
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Updated at | 2021-07-15 16:46:09 UTC |
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NP-MRD ID | NP0003336 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,4-Dihydro-4-(β-D-ribofuranosyl)-1,2,4(3H)-triazol-3-one |
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Provided By | NPAtlas |
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Description | (2R,3R,4S,5R)-2-(3-hydroxy-4H-1,2,4-triazol-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). 2,4-Dihydro-4-(β-D-ribofuranosyl)-1,2,4(3H)-triazol-3-one is found in Actinomadura sp. It was first documented in 2000 (PMID: 10869200). Based on a literature review very few articles have been published on (2R,3R,4S,5R)-2-(3-hydroxy-4H-1,2,4-triazol-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol. |
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Structure | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NN([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H] InChI=1S/C7H11N3O5/c11-1-3-4(12)5(13)6(15-3)10-2-8-9-7(10)14/h2-6,11-13H,1H2,(H,9,14)/t3-,4-,5-,6-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C7H11N3O5 |
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Average Mass | 217.1810 Da |
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Monoisotopic Mass | 217.06987 Da |
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IUPAC Name | 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one |
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Traditional Name | 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-1,2,4-triazol-3-one |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NNC1=O |
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InChI Identifier | InChI=1S/C7H11N3O5/c11-1-3-4(12)5(13)6(15-3)10-2-8-9-7(10)14/h2-6,11-13H,1H2,(H,9,14)/t3-,4-,5-,6-/m1/s1 |
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InChI Key | ZAVXIBWBPKHKGY-KVTDHHQDSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). |
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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 | Glycosylamines |
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Alternative Parents | |
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Substituents | - N-glycosyl compound
- Pentose monosaccharide
- Monosaccharide
- Azole
- Heteroaromatic compound
- Oxolane
- 1,2,4-triazole
- 1,2-diol
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Primary alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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