Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 21:24:24 UTC |
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Updated at | 2022-09-11 21:24:25 UTC |
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NP-MRD ID | NP0320044 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(6-hydroxypurin-9-yl)methyl]-5-(methylsulfanyl)oxolane-3,4-diol |
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Description | 2-[(6-Hydroxy-9H-purin-9-yl)methyl]-5-(methylsulfanyl)oxolane-3,4-diol belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. Based on a literature review very few articles have been published on 2-[(6-hydroxy-9H-purin-9-yl)methyl]-5-(methylsulfanyl)oxolane-3,4-diol. |
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Structure | CSC1OC(CN2C=NC3=C(O)N=CN=C23)C(O)C1O InChI=1S/C11H14N4O4S/c1-20-11-8(17)7(16)5(19-11)2-15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18) |
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Synonyms | Value | Source |
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2-[(6-Hydroxy-9H-purin-9-yl)methyl]-5-(methylsulphanyl)oxolane-3,4-diol | Generator |
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Chemical Formula | C11H14N4O4S |
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Average Mass | 298.3200 Da |
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Monoisotopic Mass | 298.07358 Da |
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IUPAC Name | 2-[(6-hydroxy-9H-purin-9-yl)methyl]-5-(methylsulfanyl)oxolane-3,4-diol |
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Traditional Name | 2-[(6-hydroxypurin-9-yl)methyl]-5-(methylsulfanyl)oxolane-3,4-diol |
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CAS Registry Number | Not Available |
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SMILES | CSC1OC(CN2C=NC3=C(O)N=CN=C23)C(O)C1O |
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InChI Identifier | InChI=1S/C11H14N4O4S/c1-20-11-8(17)7(16)5(19-11)2-15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18) |
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InChI Key | KHOAKFWUEHUJTA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. |
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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 | Thioglycosides |
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Alternative Parents | |
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Substituents | - S-glycosyl compound
- Hypoxanthine
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Hydroxypyrimidine
- Monosaccharide
- N-substituted imidazole
- Pyrimidine
- Heteroaromatic compound
- Azole
- Imidazole
- Monothioacetal
- Tetrahydrofuran
- 1,2-diol
- Secondary alcohol
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Organopnictogen compound
- Organosulfur compound
- Organonitrogen compound
- Hydrocarbon derivative
- 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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