Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 19:08:53 UTC |
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Updated at | 2022-09-11 19:08:53 UTC |
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NP-MRD ID | NP0318569 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid |
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Description | {10-[(6-Hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-1-en-6-yl}oxidanesulfonic acid belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. {10-[(6-Hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-1-en-6-yl}oxidanesulfonic acid is a very strong basic compound (based on its pKa). |
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Structure | CC1C2CNC3=NC(CC4=NC(O)=NC(=O)C4)CC(CC1OS(O)(=O)=O)N23 InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h7-8,10-12H,2-6H2,1H3,(H,16,17)(H,19,21,22)(H,23,24,25) |
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Synonyms | Value | Source |
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{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0,]dodec-1-en-6-yl}oxidanesulfonate | Generator | {10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0,]dodec-1-en-6-yl}oxidanesulphonate | Generator | {10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0,]dodec-1-en-6-yl}oxidanesulphonic acid | Generator | {10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonate | Generator | {10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulphonate | Generator | {10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulphonic acid | Generator |
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Chemical Formula | C15H21N5O6S |
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Average Mass | 399.4200 Da |
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Monoisotopic Mass | 399.12125 Da |
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IUPAC Name | {10-[(2-hydroxy-6-oxo-5,6-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid |
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Traditional Name | {10-[(2-hydroxy-6-oxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1C2CNC3=NC(CC4=NC(O)=NC(=O)C4)CC(CC1OS(O)(=O)=O)N23 |
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InChI Identifier | InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h7-8,10-12H,2-6H2,1H3,(H,16,17)(H,19,21,22)(H,23,24,25) |
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InChI Key | WMFMYMFKTSBHJI-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 pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridopyrimidines |
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Sub Class | Not Available |
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Direct Parent | Pyridopyrimidines |
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Alternative Parents | |
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Substituents | - Pyridopyrimidine
- Imidazopyrimidine
- Pyrimidone
- 1,3-diazinane
- Hydropyrimidine
- 2,5-dihydropyrimidine
- Piperidine
- Pyridine
- Pyrimidine
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- 2-imidazoline
- Carbonic acid derivative
- Guanidine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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