| SpectraBase Compound ID | HKDaAF2u8RB |
|---|---|
| InChI | InChI=1S/C16H20N2O11P2.2C6H15N/c1-10-8-18(16(20)17-15(10)19)14-7-12(13(27-14)9-26-30(21,22)23)29-31(24,25)28-11-5-3-2-4-6-11;2*1-4-7(5-2)6-3/h2-6,8,12-14H,7,9H2,1H3,(H,24,25)(H,17,19,20)(H2,21,22,23);2*4-6H2,1-3H3/t12-,13+,14+;;/m0../s1 |
| InChIKey | QONYJMDIBZTWAP-BCIMQBNMSA-N |
| Mol Weight | 680.67 g/mol |
| Molecular Formula | C28H50N4O11P2 |
| Exact Mass | 680.295132 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AfSulOVSlVr |
|---|---|
| Name | Deoxythymidine, 3'-o-phenylphosphate, 5'-phosphate,bis(triethylammonium) salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.295132431 u |
| Formula | C28H50N4O11P2 |
| InChI | InChI=1S/C16H20N2O11P2.2C6H15N/c1-10-8-18(16(20)17-15(10)19)14-7-12(13(27-14)9-26-30(21,22)23)29-31(24,25)28-11-5-3-2-4-6-11;2*1-4-7(5-2)6-3/h2-6,8,12-14H,7,9H2,1H3,(H,24,25)(H,17,19,20)(H2,21,22,23);2*4-6H2,1-3H3/t12-,13+,14+;;/m0../s1 |
| InChIKey | QONYJMDIBZTWAP-BCIMQBNMSA-N |
| Molecular Weight | 680.673 g/mol |
| SMILES | C([NH+](CC)CC)C.OP(OC[C@@]1([C@](C[C@](N2C(NC(C(=C2)C)=O)=O)(O1)[H])(OP(Oc1ccccc1)(=O)[O-])[H])[H])([O-])=O.C([NH+](CC)CC)C |