| SpectraBase Compound ID | 1nghANePe3G |
|---|---|
| InChI | InChI=1S/C37H40Cl2N4O17P2/c1-20-16-42(36(48)40-34(20)46)31-14-27(57-33(45)13-4-22(3)44)29(55-31)19-54-62(52,59-26-11-7-24(39)8-12-26)60-28-15-32(43-17-21(2)35(47)41-37(43)49)56-30(28)18-53-61(50,51)58-25-9-5-23(38)6-10-25/h5-12,16-17,27-32H,4,13-15,18-19H2,1-3H3,(H,50,51)(H,40,46,48)(H,41,47,49)/t27-,28-,29+,30+,31+,32+,62?/m0/s1 |
| InChIKey | AQQZFIYXDUCORU-UDLXGFRFSA-N |
| Mol Weight | 945.6 g/mol |
| Molecular Formula | C37H40Cl2N4O17P2 |
| Exact Mass | 944.124075 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ImeHGdyCkQN |
|---|---|
| Name | Diphosphorilated dithymidilate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 944.124075223 u |
| Formula | C37H40Cl2N4O17P2 |
| InChI | InChI=1S/C37H40Cl2N4O17P2/c1-20-16-42(36(48)40-34(20)46)31-14-27(57-33(45)13-4-22(3)44)29(55-31)19-54-62(52,59-26-11-7-24(39)8-12-26)60-28-15-32(43-17-21(2)35(47)41-37(43)49)56-30(28)18-53-61(50,51)58-25-9-5-23(38)6-10-25/h5-12,16-17,27-32H,4,13-15,18-19H2,1-3H3,(H,50,51)(H,40,46,48)(H,41,47,49)/t27-,28-,29+,30+,31+,32+,62?/m0/s1 |
| InChIKey | AQQZFIYXDUCORU-UDLXGFRFSA-N |
| Molecular Weight | 945.592 g/mol |
| SMILES | OP(OC[C@]1(O[C@@](N2C(NC(C(=C2)C)=O)=O)(C[C@@]1(OP(=O)(Oc1ccc(cc1)Cl)OC[C@@]1([C@](C[C@@](O1)(N1C=C(C)C(NC1=O)=O)[H])(OC(CCC(C)=O)=O)[H])[H])[H])[H])[H])(=O)Oc1ccc(cc1)Cl |