| SpectraBase Compound ID | JVd2Yw1CfQi |
|---|---|
| InChI | InChI=1S/C12H22N7O12P3/c13-1-2-18-32(22,23)30-34(26,27)31-33(24,25)28-3-6-8(20)9(21)12(29-6)19-5-17-7-10(14)15-4-16-11(7)19/h4-6,8-9,12,20-21H,1-3,13H2,(H,24,25)(H,26,27)(H2,14,15,16)(H2,18,22,23)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | KIBKYMVZPBPDNE-WOUKDFQISA-N |
| Mol Weight | 549.27 g/mol |
| Molecular Formula | C12H22N7O12P3 |
| Exact Mass | 549.05393 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Atn8igMVqlY |
|---|---|
| Name | Adenosine-5'-triphosphate, 2-aminoethylamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 549.053930158 u |
| Formula | C12H22N7O12P3 |
| InChI | InChI=1S/C12H22N7O12P3/c13-1-2-18-32(22,23)30-34(26,27)31-33(24,25)28-3-6-8(20)9(21)12(29-6)19-5-17-7-10(14)15-4-16-11(7)19/h4-6,8-9,12,20-21H,1-3,13H2,(H,24,25)(H,26,27)(H2,14,15,16)(H2,18,22,23)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | KIBKYMVZPBPDNE-WOUKDFQISA-N |
| Molecular Weight | 549.266 g/mol |
| SMILES | OP(OP(OP(=O)(NCCN)O)(=O)O)(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])=O |