| SpectraBase Compound ID | K85x78WDoM7 |
|---|---|
| InChI | InChI=1S/C26H33N5O14P2/c1-14-10-30(25(35)27-23(14)33)21-8-17(32)19(43-21)12-42-47(39,40)45-18-9-22(31-11-15(2)24(34)28-26(31)36)44-20(18)13-41-46(37,38)29-16-6-4-3-5-7-16/h3-7,10-11,17-22,32H,8-9,12-13H2,1-2H3,(H,39,40)(H,27,33,35)(H,28,34,36)(H2,29,37,38)/t17-,18-,19+,20+,21+,22+/m0/s1 |
| InChIKey | FOIMWPQCASSWAY-IUVRRTPNSA-N |
| Mol Weight | 701.5 g/mol |
| Molecular Formula | C26H33N5O14P2 |
| Exact Mass | 701.149925 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fb9cmtwJJgx |
|---|---|
| Name | 5'-(5'-Phenylamidophosphoryldeoxythymid-3-yloxyphosphoryl)deoxythymidine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 701.149924745 u |
| Formula | C26H33N5O14P2 |
| InChI | InChI=1S/C26H33N5O14P2/c1-14-10-30(25(35)27-23(14)33)21-8-17(32)19(43-21)12-42-47(39,40)45-18-9-22(31-11-15(2)24(34)28-26(31)36)44-20(18)13-41-46(37,38)29-16-6-4-3-5-7-16/h3-7,10-11,17-22,32H,8-9,12-13H2,1-2H3,(H,39,40)(H,27,33,35)(H,28,34,36)(H2,29,37,38)/t17-,18-,19+,20+,21+,22+/m0/s1 |
| InChIKey | FOIMWPQCASSWAY-IUVRRTPNSA-N |
| Molecular Weight | 701.519 g/mol |
| SMILES | OP(OC[C@]1(O[C@](C[C@@]1(OP(OC[C@@]1([C@](C[C@@](O1)(N1C=C(C)C(NC1=O)=O)[H])(O)[H])[H])(=O)O)[H])(N1C=C(C)C(NC1=O)=O)[H])[H])(=O)Nc1ccccc1 |