| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 01:31:47 UTC |
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| Updated at | 2022-09-06 01:31:47 UTC |
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| NP-MRD ID | NP0223429 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-{6-[(5-hydroxy-4-methylpent-3-en-2-yl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol |
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| Description | 2-{6-[(5-Hydroxy-4-methylpent-3-en-2-yl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 2-{6-[(5-hydroxy-4-methylpent-3-en-2-yl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol is found in Pseudomonas syringae. 2-{6-[(5-Hydroxy-4-methylpent-3-en-2-yl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol is a strong basic compound (based on its pKa). |
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| Structure | CC(NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1)C=C(C)CO InChI=1S/C16H23N5O5/c1-8(4-22)3-9(2)20-14-11-15(18-6-17-14)21(7-19-11)16-13(25)12(24)10(5-23)26-16/h3,6-7,9-10,12-13,16,22-25H,4-5H2,1-2H3,(H,17,18,20) |
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| Synonyms | Not Available |
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| Chemical Formula | C16H23N5O5 |
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| Average Mass | 365.3900 Da |
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| Monoisotopic Mass | 365.16992 Da |
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| IUPAC Name | 2-{6-[(5-hydroxy-4-methylpent-3-en-2-yl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol |
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| Traditional Name | 2-{6-[(5-hydroxy-4-methylpent-3-en-2-yl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1)C=C(C)CO |
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| InChI Identifier | InChI=1S/C16H23N5O5/c1-8(4-22)3-9(2)20-14-11-15(18-6-17-14)21(7-19-11)16-13(25)12(24)10(5-23)26-16/h3,6-7,9-10,12-13,16,22-25H,4-5H2,1-2H3,(H,17,18,20) |
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| InChI Key | XJHNEAUEPAENJZ-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 purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Purine nucleosides |
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| Sub Class | Not Available |
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| Direct Parent | Purine nucleosides |
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| Alternative Parents | |
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| Substituents | - Purine nucleoside
- Glycosyl compound
- N-glycosyl compound
- 6-alkylaminopurine
- 6-aminopurine
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Secondary aliphatic/aromatic amine
- Monosaccharide
- N-substituted imidazole
- Pyrimidine
- Imidolactam
- Tetrahydrofuran
- Azole
- Imidazole
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Azacycle
- Secondary amine
- Oxacycle
- Amine
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Primary 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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