![(2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoic acid](/api/spectrum/HcoAHNg3AYs/structure.png?h=300&w=458 "(2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoic acid")
| SpectraBase Compound ID | 1nWDCECgQBf |
|---|---|
| InChI | InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1 |
| InChIKey | LJJHXRRUVASJDX-WWQRDVDESA-N |
| Mol Weight | 306.33 g/mol |
| Molecular Formula | C13H18N6O3 |
| Exact Mass | 306.144038 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HcoAHNg3AYs |
|---|---|
| Name | (2S)-2-Amino-3-[6-[[(E)-4-hydroxy-3-methyl-but-2-enyl]amino]purin-9-yl]propanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.144038461 u |
| Formula | C13H18N6O3 |
| InChI | InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1 |
| InChIKey | LJJHXRRUVASJDX-WWQRDVDESA-N |
| Molecular Weight | 306.326 g/mol |
| SMILES | C=12N(C=NC2=C(NC\C=C\(CO)C)N=CN1)C[C@@](C(=O)O)(N)[H] |