| SpectraBase Compound ID | 2YU5mzHST1R |
|---|---|
| InChI | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) |
| InChIKey | FBOZXECLQNJBKD-UHFFFAOYSA-N |
| Mol Weight | 454.45 g/mol |
| Molecular Formula | C20H22N8O5 |
| Exact Mass | 454.171316 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1c5JnjHZA10 |
|---|---|
| Name | METHOTREXATE;N-(4-(((2,4-DIAMINO-6-PTERIDINYL)-METHYL)-METHYLAMINO)-BENZOYL)-L-GLUTAMIC-ACID |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C20H22N8O5 |
| InChI | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) |
| InChIKey | FBOZXECLQNJBKD-UHFFFAOYSA-N |
| Literature Reference Author | E.GAGGELLI,G.VALENSIN,A.VIVI,A.MACOTTA |
| Literature Reference Citation | MAGN.RES.CHEM.,31,431(1993) |
| Literature Reference DOI | 10.1002/mrc.1260310502 |
| Molecular Weight | 454.445 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWMR466 |