| SpectraBase Compound ID | lBgDoDm6K4 |
|---|---|
| InChI | InChI=1S/C55H53N4O14PS2/c1-33-29-58(52(63)56-49(33)60)47-27-41(72-54-75-45-17-11-12-18-46(45)76-54)44(71-47)32-69-74(65,51(62)35-13-7-5-8-14-35)73-42-28-48(59-30-34(2)50(61)57-53(59)64)70-43(42)31-68-55(36-15-9-6-10-16-36,37-19-23-39(66-3)24-20-37)38-21-25-40(67-4)26-22-38/h5-26,29-30,41-44,47-48,54H,27-28,31-32H2,1-4H3,(H,56,60,63)(H,57,61,64)/t41-,42+,43-,44+,47+,48-,74?/m0/s1 |
| InChIKey | RZJZONPQPXZMPR-BYXYCIFYSA-N |
| Mol Weight | 1089.1 g/mol |
| Molecular Formula | C55H53N4O14PS2 |
| Exact Mass | 1088.273732 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FTxbb2egKRD |
|---|---|
| Name | 5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-BENZOYL-PHOSPHONATE |
| Compound Number | 3-S(P) |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C55H53N4O14PS2 |
| InChI | InChI=1S/C55H53N4O14PS2/c1-33-29-58(52(63)56-49(33)60)47-27-41(72-54-75-45-17-11-12-18-46(45)76-54)44(71-47)32-69-74(65,51(62)35-13-7-5-8-14-35)73-42-28-48(59-30-34(2)50(61)57-53(59)64)70-43(42)31-68-55(36-15-9-6-10-16-36,37-19-23-39(66-3)24-20-37)38-21-25-40(67-4)26-22-38/h5-26,29-30,41-44,47-48,54H,27-28,31-32H2,1-4H3,(H,56,60,63)(H,57,61,64)/t41-,42+,43-,44+,47+,48-,74?/m0/s1 |
| InChIKey | RZJZONPQPXZMPR-BYXYCIFYSA-N |
| Literature Reference Author | T.JOHANSSON,J.STAWINSKI |
| Literature Reference Citation | BIOORG.MED.CHEM.,9,2315(2001) |
| Literature Reference DOI | 10.1016/S0968-0896(01)00140-7 |
| Solvent | CDCl3 |
| Source File Reference | UWMS22206 |