| SpectraBase Compound ID | HExDwng6CM3 |
|---|---|
| InChI | InChI=1S/C16H22N7O12P3/c17-14-11-15(19-7-18-14)23(8-20-11)16-13(25)12(24)10(33-16)6-32-37(28,29)35-38(30,31)34-36(26,27)22-21-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,21,24-25H,6H2,(H,28,29)(H,30,31)(H2,17,18,19)(H2,22,26,27)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | IMYARLJKKQDPSU-XNIJJKJLSA-N |
| Mol Weight | 597.31 g/mol |
| Molecular Formula | C16H22N7O12P3 |
| Exact Mass | 597.05393 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HM0sKGWurgJ |
|---|---|
| Name | Adenosine-5'-triphosphate, N'-phenylhydrazide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 597.053930158 u |
| Formula | C16H22N7O12P3 |
| InChI | InChI=1S/C16H22N7O12P3/c17-14-11-15(19-7-18-14)23(8-20-11)16-13(25)12(24)10(33-16)6-32-37(28,29)35-38(30,31)34-36(26,27)22-21-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,21,24-25H,6H2,(H,28,29)(H,30,31)(H2,17,18,19)(H2,22,26,27)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | IMYARLJKKQDPSU-XNIJJKJLSA-N |
| Molecular Weight | 597.310 g/mol |
| SMILES | OP(OP(OP(=O)(NNc1ccccc1)O)(=O)O)(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])=O |