| SpectraBase Compound ID | HqrICcVtxWb |
|---|---|
| InChI | InChI=1S/C84H88N8O27P2/c1-49-41-89(79(99)85-75(49)95)71-37-63(111-53(5)93)69(115-71)47-109-120(103,117-65-39-73(91-43-51(3)77(97)87-81(91)101)113-67(65)45-107-83(55-21-13-9-14-22-55,56-23-15-10-16-24-56)59-29-33-61(105-7)34-30-59)119-121(104,110-48-70-64(112-54(6)94)38-72(116-70)90-42-50(2)76(96)86-80(90)100)118-66-40-74(92-44-52(4)78(98)88-82(92)102)114-68(66)46-108-84(57-25-17-11-18-26-57,58-27-19-12-20-28-58)60-31-35-62(106-8)36-32-60/h9-36,41-44,63-74H,37-40,45-48H2,1-8H3,(H,85,95,99)(H,86,96,100)(H,87,97,101)(H,88,98,102)/t63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,120?,121?/m0/s1 |
| InChIKey | JRLFRSSVUKTUCR-LDUMXUIQSA-N |
| Mol Weight | 1703.6 g/mol |
| Molecular Formula | C84H88N8O27P2 |
| Exact Mass | 1702.523414 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HAENTxcmqQ5 |
|---|---|
| Name | p,p'-bis(5'-o-Methoxytrityldeoxythymidin-3'-yl)-p,p'-bis(3'-o-acetyldeoxythymidin-5'-yl)pyrophosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1702.523413575 u |
| Formula | C84H88N8O27P2 |
| InChI | InChI=1S/C84H88N8O27P2/c1-49-41-89(79(99)85-75(49)95)71-37-63(111-53(5)93)69(115-71)47-109-120(103,117-65-39-73(91-43-51(3)77(97)87-81(91)101)113-67(65)45-107-83(55-21-13-9-14-22-55,56-23-15-10-16-24-56)59-29-33-61(105-7)34-30-59)119-121(104,110-48-70-64(112-54(6)94)38-72(116-70)90-42-50(2)76(96)86-80(90)100)118-66-40-74(92-44-52(4)78(98)88-82(92)102)114-68(66)46-108-84(57-25-17-11-18-26-57,58-27-19-12-20-28-58)60-31-35-62(106-8)36-32-60/h9-36,41-44,63-74H,37-40,45-48H2,1-8H3,(H,85,95,99)(H,86,96,100)(H,87,97,101)(H,88,98,102)/t63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,120?,121?/m0/s1 |
| InChIKey | JRLFRSSVUKTUCR-LDUMXUIQSA-N |
| Molecular Weight | 1703.605 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@](OP(OP(OC[C@]3(O[C@@](N4C(NC(C(=C4)C)=O)=O)(C[C@@]3(OC(C)=O)[H])[H])[H])(=O)O[C@]3(C[C@@](O[C@@]3(COC(c3ccc(cc3)OC)(c3ccccc3)c3ccccc3)[H])(N3C=C(C)C(NC3=O)=O)[H])[H])(=O)OC[C@@]3([C@](C[C@@](O3)(N3C=C(C)C(NC3=O)=O)[H])(OC(C)=O)[H])[H])([C@](O2)(COC(c2ccc(cc2)OC)(c2ccccc2)c2ccccc2)[H])[H])[H])C1=O)C)=O |