Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 04:26:06 UTC |
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Updated at | 2022-09-10 04:26:07 UTC |
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NP-MRD ID | NP0295459 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | amino({3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl})acetic acid |
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Description | AC1L9GNK belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. amino({3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]oxolan-2-yl})acetic acid is found in Streptomyces cacaoi. AC1L9GNK is a very strong basic compound (based on its pKa). |
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Structure | NC(C1OC(C(O)C1O)N1C=C(CO)C(=O)NC1=O)C(O)=O InChI=1S/C11H15N3O8/c12-4(10(19)20)7-5(16)6(17)9(22-7)14-1-3(2-15)8(18)13-11(14)21/h1,4-7,9,15-17H,2,12H2,(H,19,20)(H,13,18,21) |
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Synonyms | Value | Source |
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2-Amino-2-{3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-1-yl]oxolan-2-yl}acetate | Generator |
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Chemical Formula | C11H15N3O8 |
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Average Mass | 317.2540 Da |
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Monoisotopic Mass | 317.08591 Da |
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IUPAC Name | 2-amino-2-{3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl}acetic acid |
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Traditional Name | amino({3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-3H-pyrimidin-1-yl]oxolan-2-yl})acetic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(C1OC(C(O)C1O)N1C=C(CO)C(=O)NC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C11H15N3O8/c12-4(10(19)20)7-5(16)6(17)9(22-7)14-1-3(2-15)8(18)13-11(14)21/h1,4-7,9,15-17H,2,12H2,(H,19,20)(H,13,18,21) |
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InChI Key | TZQKKPBFBDTCRN-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 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | 5'-deoxyribonucleosides |
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Sub Class | Not Available |
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Direct Parent | 5'-deoxyribonucleosides |
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Alternative Parents | |
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Substituents | - 5'-deoxyribonucleoside
- Glycosyl compound
- N-glycosyl compound
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Pyrimidone
- Hydropyrimidine
- Pyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Amino acid or derivatives
- Amino acid
- Lactam
- Urea
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organopnictogen compound
- Primary aliphatic amine
- Amine
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Primary amine
- Aromatic 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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