| SpectraBase Compound ID | CRTXmI2ZaVC |
|---|---|
| InChI | InChI=1S/C47H46N5O15P/c1-29-25-50(45(56)48-43(29)54)41-23-37(63-31(3)53)40(65-41)28-62-68(60,66-36-21-19-35(20-22-36)52(58)59)67-38-24-42(51-26-30(2)44(55)49-46(51)57)64-39(38)27-61-47(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,48,54,56)(H,49,55,57)/t37-,38-,39+,40+,41+,42+,68?/m0/s1 |
| InChIKey | HHDFBHVISCMCBA-ZUCQLAGQSA-N |
| Mol Weight | 951.9 g/mol |
| Molecular Formula | C47H46N5O15P |
| Exact Mass | 951.272803 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BX6lbuMKHvo |
|---|---|
| Name | 3'-o-Acetyl-5'-o-(5'-o-trityldeoxythymid-3'-yloxy(4-nitrophenyl)phosphoryl)deoxythymidine (diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 951.272802784 u |
| Formula | C47H46N5O15P |
| InChI | InChI=1S/C47H46N5O15P/c1-29-25-50(45(56)48-43(29)54)41-23-37(63-31(3)53)40(65-41)28-62-68(60,66-36-21-19-35(20-22-36)52(58)59)67-38-24-42(51-26-30(2)44(55)49-46(51)57)64-39(38)27-61-47(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,48,54,56)(H,49,55,57)/t37-,38-,39+,40+,41+,42+,68?/m0/s1 |
| InChIKey | HHDFBHVISCMCBA-ZUCQLAGQSA-N |
| Molecular Weight | 951.879 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@](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)[N+]([O-])=O)([C@](O2)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[H])[H])[H])C1=O)C)=O |