| SpectraBase Compound ID | JeTk303xf0X |
|---|---|
| InChI | InChI=1S/C47H46ClN4O13P/c1-29-25-51(45(56)49-43(29)54)41-23-37(61-31(3)53)40(63-41)28-60-66(58,64-36-21-19-35(48)20-22-36)65-38-24-42(52-26-30(2)44(55)50-46(52)57)62-39(38)27-59-47(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-22,25-26,37-42H,23-24,27-28H2,1-3H3,(H,49,54,56)(H,50,55,57)/t37-,38-,39+,40+,41+,42+,66?/m0/s1 |
| InChIKey | MUHFDIBORYQYDE-QYAZYUQOSA-N |
| Mol Weight | 941.3 g/mol |
| Molecular Formula | C47H46ClN4O13P |
| Exact Mass | 940.248752 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3wcJkspuE9M |
|---|---|
| Name | o-(para-Chlorophenyl)-o-(5'-o-trityl-3'-thymidinyl)-o-(3'-acetyl-5'-thymidinyl)phosphate (isomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 940.248752242 u |
| Formula | C47H46ClN4O13P |
| InChI | InChI=1S/C47H46ClN4O13P/c1-29-25-51(45(56)49-43(29)54)41-23-37(61-31(3)53)40(63-41)28-60-66(58,64-36-21-19-35(48)20-22-36)65-38-24-42(52-26-30(2)44(55)50-46(52)57)62-39(38)27-59-47(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-22,25-26,37-42H,23-24,27-28H2,1-3H3,(H,49,54,56)(H,50,55,57)/t37-,38-,39+,40+,41+,42+,66?/m0/s1 |
| InChIKey | MUHFDIBORYQYDE-QYAZYUQOSA-N |
| Molecular Weight | 941.327 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@@]([C@@](COP(O[C@@]3([C@](O[C@@](N4C(NC(C(=C4)C)=O)=O)(C3)[H])(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[H])[H])(=O)Oc3ccc(cc3)Cl)(O2)[H])(OC(C)=O)[H])[H])C1=O)C)=O |