| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 15:31:00 UTC |
|---|
| Updated at | 2022-09-12 15:31:00 UTC |
|---|
| NP-MRD ID | NP0330302 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | n-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-3-(methylsulfanyl)prop-2-enamide |
|---|
| Description | Based on a literature review very few articles have been published on N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene]-3-(methylsulfanyl)prop-2-enamide. |
|---|
| Structure | CSC=CC(=O)N=C1C=CN(C2CCC(O)C(C)O2)C(O)=N1 InChI=1S/C14H19N3O4S/c1-9-10(18)3-4-13(21-9)17-7-5-11(16-14(17)20)15-12(19)6-8-22-2/h5-10,13,18H,3-4H2,1-2H3,(H,15,16,19,20) |
|---|
| Synonyms | | Value | Source |
|---|
| N-[2-Hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene]-3-(methylsulphanyl)prop-2-enamide | Generator |
|
|---|
| Chemical Formula | C14H19N3O4S |
|---|
| Average Mass | 325.3800 Da |
|---|
| Monoisotopic Mass | 325.10963 Da |
|---|
| IUPAC Name | N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)-1,4-dihydropyrimidin-4-ylidene]-3-(methylsulfanyl)prop-2-enamide |
|---|
| Traditional Name | N-[2-hydroxy-1-(5-hydroxy-6-methyloxan-2-yl)pyrimidin-4-ylidene]-3-(methylsulfanyl)prop-2-enamide |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CSC=CC(=O)N=C1C=CN(C2CCC(O)C(C)O2)C(O)=N1 |
|---|
| InChI Identifier | InChI=1S/C14H19N3O4S/c1-9-10(18)3-4-13(21-9)17-7-5-11(16-14(17)20)15-12(19)6-8-22-2/h5-10,13,18H,3-4H2,1-2H3,(H,15,16,19,20) |
|---|
| InChI Key | XNWCNBFBQSQVCP-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|