| SpectraBase Compound ID | Idb6X3bD23G |
|---|---|
| InChI | InChI=1S/C12H20N5O13P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(18)9(19)12(28-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | ISCLZDJGLPCZAS-WOUKDFQISA-N |
| Mol Weight | 535.24 g/mol |
| Molecular Formula | C12H20N5O13P3 |
| Exact Mass | 535.027047 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JE56TA7uwdU |
|---|---|
| Name | Adenosine-5'-ethyltriphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 535.027046705 u |
| Formula | C12H20N5O13P3 |
| InChI | InChI=1S/C12H20N5O13P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(18)9(19)12(28-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | ISCLZDJGLPCZAS-WOUKDFQISA-N |
| Molecular Weight | 535.235 g/mol |
| SMILES | OP(OP(OP(=O)(OCC)O)(=O)O)(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])=O |