| SpectraBase Compound ID | IVHBpGp5Mml |
|---|---|
| InChI | InChI=1S/C36H42N6O15P2/c1-21-17-41(35(47)37-33(21)45)31-15-27(53-23(3)43)29(55-31)19-51-58(49,39-25-11-7-5-8-12-25)57-59(50,40-26-13-9-6-10-14-26)52-20-30-28(54-24(4)44)16-32(56-30)42-18-22(2)34(46)38-36(42)48/h5-14,17-18,27-32H,15-16,19-20H2,1-4H3,(H,39,49)(H,40,50)(H,37,45,47)(H,38,46,48)/t27-,28-,29+,30+,31+,32+,58?,59?/m0/s1 |
| InChIKey | XHOJYVOEZQEMCL-AEESIQKCSA-N |
| Mol Weight | 860.7 g/mol |
| Molecular Formula | C36H42N6O15P2 |
| Exact Mass | 860.218339 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6iDFK2Oa2mj |
|---|---|
| Name | p,p'-Dianilido-p,p'-bis(3'-o-acetyldeoxythymidin-5'-yl)pyrophosphate(diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 860.218338657 u |
| Formula | C36H42N6O15P2 |
| InChI | InChI=1S/C36H42N6O15P2/c1-21-17-41(35(47)37-33(21)45)31-15-27(53-23(3)43)29(55-31)19-51-58(49,39-25-11-7-5-8-12-25)57-59(50,40-26-13-9-6-10-14-26)52-20-30-28(54-24(4)44)16-32(56-30)42-18-22(2)34(46)38-36(42)48/h5-14,17-18,27-32H,15-16,19-20H2,1-4H3,(H,39,49)(H,40,50)(H,37,45,47)(H,38,46,48)/t27-,28-,29+,30+,31+,32+,58?,59?/m0/s1 |
| InChIKey | XHOJYVOEZQEMCL-AEESIQKCSA-N |
| Molecular Weight | 860.707 g/mol |
| SMILES | N(P(OP(OC[C@]1(O[C@@](N2C(NC(C(=C2)C)=O)=O)(C[C@@]1(OC(C)=O)[H])[H])[H])(=O)Nc1ccccc1)(=O)OC[C@@]1([C@](C[C@@](O1)(N1C=C(C)C(NC1=O)=O)[H])(OC(C)=O)[H])[H])c1ccccc1 |