| SpectraBase Compound ID | AVz5wi3Rmmo |
|---|---|
| InChI | InChI=1S/C48H49N4O13PS3.C6H15N/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-68-39-12-8-9-13-40(39)69-47)38(63-41)27-61-66(57,67)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;1-4-7(5-2)6-3/h5-21,24-25,35-38,41-42,47H,22-23,26-27H2,1-4H3,(H,57,67)(H,49,53,55)(H,50,54,56);4-6H2,1-3H3/t35-,36+,37-,38+,41+,42-,66?;/m0./s1 |
| InChIKey | UZQHXFOAHISRGB-XNCKDWBDSA-N |
| Mol Weight | 1118.3 g/mol |
| Molecular Formula | C54H64N5O13PS3 |
| Exact Mass | 1117.340038 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2qUUZ8jayah |
|---|---|
| Name | 5'-O-DIMETHOXYTRITYLTHYMIDIN-3'-YL-3'-O-(1,3-BENZODITHIOL-2-YL)-THYMIDIN-5'-YL-PHOSPHOROTHIONATE-TRIETHYLAMMONIUM-SALT |
| Compound Number | 2-R(P) |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H64N5O13PS3 |
| InChI | InChI=1S/C48H49N4O13PS3.C6H15N/c1-28-24-51(45(55)49-43(28)53)41-22-35(64-47-68-39-12-8-9-13-40(39)69-47)38(63-41)27-61-66(57,67)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;1-4-7(5-2)6-3/h5-21,24-25,35-38,41-42,47H,22-23,26-27H2,1-4H3,(H,57,67)(H,49,53,55)(H,50,54,56);4-6H2,1-3H3/t35-,36+,37-,38+,41+,42-,66?;/m0./s1 |
| InChIKey | UZQHXFOAHISRGB-XNCKDWBDSA-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 |
| Molecular Weight | 1118.282 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMS22204 |