| SpectraBase Compound ID | HjuDS3hHzdK |
|---|---|
| InChI | InChI=1S/C18H22N6O7/c1-5-19-17(28)13-12(29-9(3)26)14(30-10(4)27)18(31-13)24-7-22-11-15(23-8(2)25)20-6-21-16(11)24/h6-7,12-14,18H,5H2,1-4H3,(H,19,28)(H,20,21,23,25) |
| InChIKey | FUORDIYOYWTZPY-UHFFFAOYSA-N |
| Mol Weight | 434.41 g/mol |
| Molecular Formula | C18H22N6O7 |
| Exact Mass | 434.154997 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5t7U4GXED2l |
|---|---|
| Name | Neca 3ac @P1544 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 434.154997065 u |
| Formula | C18H22N6O7 |
| InChI | InChI=1S/C18H22N6O7/c1-5-19-17(28)13-12(29-9(3)26)14(30-10(4)27)18(31-13)24-7-22-11-15(23-8(2)25)20-6-21-16(11)24/h6-7,12-14,18H,5H2,1-4H3,(H,19,28)(H,20,21,23,25) |
| InChIKey | FUORDIYOYWTZPY-UHFFFAOYSA-N |
| Molecular Weight | 434.409 g/mol |
| SMILES | C1(N2C=NC3=C2N=CN=C3NC(C)=O)OC(C(C1OC(C)=O)OC(C)=O)C(=O)NCC |