| SpectraBase Compound ID | CIJoDwh7jJI |
|---|---|
| InChI | InChI=1S/C48H49N4O13PS2/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-67-39-12-8-9-13-40(39)68-47)38(63-41)27-61-66(57)65-36-23-42(52-25-29(2)44(54)50-46(52)56)62-37(36)26-60-48(30-10-6-5-7-11-30,31-14-18-33(58-3)19-15-31)32-16-20-34(59-4)21-17-32/h5-21,24-25,35-38,41-42,47,66H,22-23,26-27H2,1-4H3,(H,49,53,55)(H,50,54,56)/t35-,36+,37-,38+,41+,42-/m0/s1 |
| InChIKey | OKZAJCWILJSNJJ-XXNNEETESA-N |
| Mol Weight | 985.0 g/mol |
| Molecular Formula | C48H49N4O13PS2 |
| Exact Mass | 984.247517 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FDyhcQKL90R |
|---|---|
| Name | 5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-H-PHOSPHONATE |
| Compound Number | 1-R (P) |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H49N4O13PS2 |
| InChI | InChI=1S/C48H49N4O13PS2/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-67-39-12-8-9-13-40(39)68-47)38(63-41)27-61-66(57)65-36-23-42(52-25-29(2)44(54)50-46(52)56)62-37(36)26-60-48(30-10-6-5-7-11-30,31-14-18-33(58-3)19-15-31)32-16-20-34(59-4)21-17-32/h5-21,24-25,35-38,41-42,47,66H,22-23,26-27H2,1-4H3,(H,49,53,55)(H,50,54,56)/t35-,36+,37-,38+,41+,42-/m0/s1 |
| InChIKey | OKZAJCWILJSNJJ-XXNNEETESA-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 | UWMS22201 |