| SpectraBase Compound ID | DMXRBBihMDs |
|---|---|
| InChI | InChI=1S/C46H51N4O14PS/c1-7-21-59-65(66,60-27-39-36(61-30(4)51)22-40(63-39)49-24-28(2)42(52)47-44(49)54)64-37-23-41(50-25-29(3)43(53)48-45(50)55)62-38(37)26-58-46(31-11-9-8-10-12-31,32-13-17-34(56-5)18-14-32)33-15-19-35(57-6)20-16-33/h7-20,24-25,36-41H,1,21-23,26-27H2,2-6H3,(H,47,52,54)(H,48,53,55)/t36-,37-,38+,39+,40+,41+,65?/m0/s1 |
| InChIKey | PIYIZVLIGJEODY-VWXZWCOSSA-N |
| Mol Weight | 947.0 g/mol |
| Molecular Formula | C46H51N4O14PS |
| Exact Mass | 946.28601 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A6X0Dlvpbdq |
|---|---|
| Name | 3'-o-(Acetyl)-thymidin-5'-yl-allyl-(S(p))-5'-o-(para,para'-dimethoxytrityl)-thymidin-3'-yl-phosphorothioate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 946.286010496 u |
| Formula | C46H51N4O14PS |
| InChI | InChI=1S/C46H51N4O14PS/c1-7-21-59-65(66,60-27-39-36(61-30(4)51)22-40(63-39)49-24-28(2)42(52)47-44(49)54)64-37-23-41(50-25-29(3)43(53)48-45(50)55)62-38(37)26-58-46(31-11-9-8-10-12-31,32-13-17-34(56-5)18-14-32)33-15-19-35(57-6)20-16-33/h7-20,24-25,36-41H,1,21-23,26-27H2,2-6H3,(H,47,52,54)(H,48,53,55)/t36-,37-,38+,39+,40+,41+,65?/m0/s1 |
| InChIKey | PIYIZVLIGJEODY-VWXZWCOSSA-N |
| Molecular Weight | 946.962 g/mol |
| SMILES | [C@@]1(O[C@@]([C@](C1)(OP(=S)(OCC=C)OC[C@@]1([C@@](OC(=O)C)(C[C@@](O1)(N1C(=O)NC(=O)C(=C1)C)[H])[H])[H])[H])(COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)[H])(N1C(=O)NC(=O)C(=C1)C)[H] |