| SpectraBase Compound ID | 3BrwkyFfybi |
|---|---|
| InChI | InChI=1S/C18H20N3O11P.C5H5N/c1-10-8-20(18(24)19-17(10)23)16-7-14(30-11(2)22)15(31-16)9-29-33(27,28)32-13-5-3-12(4-6-13)21(25)26;1-2-4-6-5-3-1/h3-6,8,14-16H,7,9H2,1-2H3,(H,27,28)(H,19,23,24);1-5H/t14-,15+,16+;/m0./s1 |
| InChIKey | FLRXFUCWXIVOPK-FUQNERGOSA-N |
| Mol Weight | 564.44 g/mol |
| Molecular Formula | C23H25N4O11P |
| Exact Mass | 564.125745 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F4JrCzYMS1w |
|---|---|
| Name | 3'-o-Acetyldeoxythymidine, 5'-(4-nitrophenyl)phosphate, pyridinium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 564.125744628 u |
| Formula | C23H25N4O11P |
| InChI | InChI=1S/C18H20N3O11P.C5H5N/c1-10-8-20(18(24)19-17(10)23)16-7-14(30-11(2)22)15(31-16)9-29-33(27,28)32-13-5-3-12(4-6-13)21(25)26;1-2-4-6-5-3-1/h3-6,8,14-16H,7,9H2,1-2H3,(H,27,28)(H,19,23,24);1-5H/t14-,15+,16+;/m0./s1 |
| InChIKey | FLRXFUCWXIVOPK-FUQNERGOSA-N |
| Molecular Weight | 564.444 g/mol |
| SMILES | c1[nH+]cccc1.N1C(C(=CN(C1=O)[C@]1(C[C@@]([C@](O1)(COP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O)[H])(OC(C)=O)[H])[H])C)=O |