![2-[(2',2'-Dimethylpropyl)-thioether]-adenosine-5'-triphosphate](/api/spectrum/6OBVAOgstw5/structure.png?h=300&w=458 "2-[(2',2'-Dimethylpropyl)-thioether]-adenosine-5'-triphosphate")
| SpectraBase Compound ID | BnS1qmYPdCY |
|---|---|
| InChI | InChI=1S/C15H26N5O13P3S/c1-15(2,3)5-37-14-18-11(16)8-12(19-14)20(6-17-8)13-10(22)9(21)7(31-13)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-7,9-10,13,21-22H,4-5H2,1-3H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/p-4/t7-,9-,10-,13-/m0/s1 |
| InChIKey | DRFFSPPSTOORJN-PYSAPBNWSA-J |
| Mol Weight | 605.34 g/mol |
| Molecular Formula | C15H22N5O13P3S |
| Exact Mass | 605.014768 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6OBVAOgstw5 |
|---|---|
| Name | 2-[(2',2'-Dimethylpropyl)-thioether]-adenosine-5'-triphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 605.014767943 u |
| Formula | C15H22N5O13P3S |
| InChI | InChI=1S/C15H26N5O13P3S/c1-15(2,3)5-37-14-18-11(16)8-12(19-14)20(6-17-8)13-10(22)9(21)7(31-13)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-7,9-10,13,21-22H,4-5H2,1-3H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/p-4/t7-,9-,10-,13-/m0/s1 |
| InChIKey | DRFFSPPSTOORJN-PYSAPBNWSA-J |
| Molecular Weight | 605.344 g/mol |
| SMILES | C(OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@]1([C@@]([C@@]([C@@](N2C=3N=C(N=C(C3N=C2)N)SCC(C)(C)C)(O1)[H])(O)[H])(O)[H])[H] |