| SpectraBase Compound ID | 97Ihle5piwY |
|---|---|
| InChI | InChI=1S/2C21H29N4O11PSe/c2*1-10-6-24(20(30)22-18(10)28)16-4-12(27)15(35-16)9-33-37(32,38-3)36-13-5-17(34-14(13)8-26)25-7-11(2)19(29)23-21(25)31/h2*6-7,12-17,26-27H,4-5,8-9H2,1-3H3,(H,22,28,30)(H,23,29,31)/t2*12-,13+,14-,15+,16+,17-,37?/m00/s1 |
| InChIKey | RTXATHUPYONZNP-BVUKLVEVSA-N |
| Mol Weight | 1246.85 g/mol |
| Molecular Formula | C42H58N8O22P2Se2 |
| Exact Mass | 1248.147134 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BTyDNVMTDs0 |
|---|---|
| Name | Dithymidylyl-3',5'-se-methyl-phosphoroselenoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1248.147133514 u |
| Formula | C42H58N8O22P2Se2 |
| InChI | InChI=1S/2C21H29N4O11PSe/c2*1-10-6-24(20(30)22-18(10)28)16-4-12(27)15(35-16)9-33-37(32,38-3)36-13-5-17(34-14(13)8-26)25-7-11(2)19(29)23-21(25)31/h2*6-7,12-17,26-27H,4-5,8-9H2,1-3H3,(H,22,28,30)(H,23,29,31)/t2*12-,13+,14-,15+,16+,17-,37?/m00/s1 |
| InChIKey | RTXATHUPYONZNP-BVUKLVEVSA-N |
| Molecular Weight | 1246.851 g/mol |
| SMILES | [C@]1(O[C@]([C@@](C1)(OP(=O)([Se]C)OC[C@]1(O[C@](C[C@@]1(O)[H])(N1C(=O)NC(=O)C(=C1)C)[H])[H])[H])(CO)[H])(N1C(=O)NC(=O)C(=C1)C)[H].[C@]1(O[C@]([C@@](C1)(OP(=O)([Se]C)OC[C@]1(O[C@](C[C@@]1(O)[H])(N1C(=O)NC(=O)C(=C1)C)[H])[H])[H])(CO)[H])(N1C(=O)NC(=O)C(=C1)C)[H] |