| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 17:28:00 UTC |
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| Updated at | 2022-09-10 17:28:00 UTC |
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| NP-MRD ID | NP0303256 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydroxy-6-methylpteridin-7-one |
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| Description | 8-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydroxy-6-methyl-7,8-dihydropteridin-7-one 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). 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydroxy-6-methylpteridin-7-one is found in Eremothecium ashbyi. Based on a literature review very few articles have been published on 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydroxy-6-methyl-7,8-dihydropteridin-7-one. |
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| Structure | CC1=NC2=C(O)N=C(O)N=C2N(C2OC(CO)C(O)C2O)C1=O InChI=1S/C12H14N4O7/c1-3-10(21)16(11-7(19)6(18)4(2-17)23-11)8-5(13-3)9(20)15-12(22)14-8/h4,6-7,11,17-19H,2H2,1H3,(H2,14,15,20,22) |
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| Synonyms | Not Available |
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| Chemical Formula | C12H14N4O7 |
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| Average Mass | 326.2650 Da |
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| Monoisotopic Mass | 326.08625 Da |
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| IUPAC Name | 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydroxy-6-methyl-7,8-dihydropteridin-7-one |
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| Traditional Name | 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydroxy-6-methylpteridin-7-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=NC2=C(O)N=C(O)N=C2N(C2OC(CO)C(O)C2O)C1=O |
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| InChI Identifier | InChI=1S/C12H14N4O7/c1-3-10(21)16(11-7(19)6(18)4(2-17)23-11)8-5(13-3)9(20)15-12(22)14-8/h4,6-7,11,17-19H,2H2,1H3,(H2,14,15,20,22) |
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| InChI Key | HAGNPJVEWNUKAH-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 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
- Pteridine
- Hydroxypyrimidine
- Monosaccharide
- Pyrazine
- Pyrimidine
- Heteroaromatic compound
- Tetrahydrofuran
- Lactam
- Secondary alcohol
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Organic nitrogen 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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