| SpectraBase Compound ID | DJKvZQhCfOc |
|---|---|
| InChI | InChI=1S/C36H38Cl2N4O17P2/c1-19-15-41(35(47)39-33(19)45)31-13-27(53-21(3)43)29(55-31)17-51-60(49,57-25-9-5-23(37)6-10-25)59-61(50,58-26-11-7-24(38)8-12-26)52-18-30-28(54-22(4)44)14-32(56-30)42-16-20(2)34(46)40-36(42)48/h5-12,15-16,27-32H,13-14,17-18H2,1-4H3,(H,39,45,47)(H,40,46,48)/t27-,28-,29+,30+,31+,32+,60?,61?/m0/s1 |
| InChIKey | DBJGWBLMDPTCDY-JMDXRYADSA-N |
| Mol Weight | 931.6 g/mol |
| Molecular Formula | C36H38Cl2N4O17P2 |
| Exact Mass | 930.108425 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HBTCrYeE7Xz |
|---|---|
| Name | p,p'-di(4-Chlorophenyl)-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 | 930.108425159 u |
| Formula | C36H38Cl2N4O17P2 |
| InChI | InChI=1S/C36H38Cl2N4O17P2/c1-19-15-41(35(47)39-33(19)45)31-13-27(53-21(3)43)29(55-31)17-51-60(49,57-25-9-5-23(37)6-10-25)59-61(50,58-26-11-7-24(38)8-12-26)52-18-30-28(54-22(4)44)14-32(56-30)42-16-20(2)34(46)40-36(42)48/h5-12,15-16,27-32H,13-14,17-18H2,1-4H3,(H,39,45,47)(H,40,46,48)/t27-,28-,29+,30+,31+,32+,60?,61?/m0/s1 |
| InChIKey | DBJGWBLMDPTCDY-JMDXRYADSA-N |
| Molecular Weight | 931.565 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@@]([C@@](COP(OP(OC[C@]3(O[C@@](N4C(NC(C(=C4)C)=O)=O)(C[C@@]3(OC(C)=O)[H])[H])[H])(=O)Oc3ccc(cc3)Cl)(=O)Oc3ccc(cc3)Cl)(O2)[H])(OC(C)=O)[H])[H])C1=O)C)=O |