| SpectraBase Compound ID | 7ieYa7bvsKI |
|---|---|
| InChI | InChI=1S/C16H27N6O12P3/c17-14-11-15(19-7-18-14)22(8-20-11)16-13(24)12(23)10(32-16)6-31-36(27,28)34-37(29,30)33-35(25,26)21-9-4-2-1-3-5-9/h7-10,12-13,16,23-24H,1-6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,21,25,26)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | MRZVACJFFFDAQD-XNIJJKJLSA-N |
| Mol Weight | 588.34 g/mol |
| Molecular Formula | C16H27N6O12P3 |
| Exact Mass | 588.089981 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IP7AtYMjKCx |
|---|---|
| Name | Adenosine-5'-triphosphate, cyclohexylamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 588.089981315 u |
| Formula | C16H27N6O12P3 |
| InChI | InChI=1S/C16H27N6O12P3/c17-14-11-15(19-7-18-14)22(8-20-11)16-13(24)12(23)10(32-16)6-31-36(27,28)34-37(29,30)33-35(25,26)21-9-4-2-1-3-5-9/h7-10,12-13,16,23-24H,1-6H2,(H,27,28)(H,29,30)(H2,17,18,19)(H2,21,25,26)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | MRZVACJFFFDAQD-XNIJJKJLSA-N |
| Molecular Weight | 588.343 g/mol |
| SMILES | OP(OP(OP(=O)(NC1CCCCC1)O)(=O)O)(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])=O |