Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 04:48:47 UTC |
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Updated at | 2022-09-09 04:48:47 UTC |
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NP-MRD ID | NP0279425 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,4s,5s,6r)-2-{4,6-dihydroxyimidazo[4,5-d][1,2,3]triazin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | (2R,3R,4S,5S,6R)-2-{4,6-dihydroxy-7H-imidazo[4,5-d][1,2,3]triazin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol 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). (2r,3r,4s,5s,6r)-2-{4,6-dihydroxyimidazo[4,5-d][1,2,3]triazin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Lepista sordida. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{4,6-dihydroxy-7H-imidazo[4,5-d][1,2,3]triazin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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Structure | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C(O)=NC2=C(O)N=NN=C12 InChI=1S/C10H13N5O7/c16-1-2-4(17)5(18)6(19)9(22-2)15-7-3(11-10(15)21)8(20)13-14-12-7/h2,4-6,9,16-19H,1H2,(H,11,21)(H,12,13,20)/t2-,4-,5+,6-,9-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H13N5O7 |
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Average Mass | 315.2420 Da |
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Monoisotopic Mass | 315.08150 Da |
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IUPAC Name | (2R,3R,4S,5S,6R)-2-{4,6-dihydroxy-7H-imidazo[4,5-d][1,2,3]triazin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2R,3R,4S,5S,6R)-2-{4,6-dihydroxyimidazo[4,5-d][1,2,3]triazin-7-yl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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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](O)[C@@H]1O)N1C(O)=NC2=C(O)N=NN=C12 |
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InChI Identifier | InChI=1S/C10H13N5O7/c16-1-2-4(17)5(18)6(19)9(22-2)15-7-3(11-10(15)21)8(20)13-14-12-7/h2,4-6,9,16-19H,1H2,(H,11,21)(H,12,13,20)/t2-,4-,5+,6-,9-/m1/s1 |
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InChI Key | KAGVZIJBPBOMSC-SSHSWUQBSA-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 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 | - Hexose monosaccharide
- N-glycosyl compound
- Amino-1,2,3-triazine
- 1,2,3-triazine
- Triazine
- Oxane
- N-substituted imidazole
- Monosaccharide
- Heteroaromatic compound
- Imidazole
- Azole
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen compound
- 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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