| SpectraBase Compound ID | 6MK76fIj8dO |
|---|---|
| InChI | InChI=1S/C63H58N7O16P/c1-76-47-29-25-45(26-30-47)63(44-23-13-6-14-24-44,46-27-31-48(77-2)32-28-46)78-37-49-52(71)54(59(82-49)70-40-68-51-56(66-39-67-57(51)70)69-58(72)41-17-7-3-8-18-41)86-62-55(85-61(74)43-21-11-5-12-22-43)53(84-60(73)42-19-9-4-10-20-42)50(83-62)38-81-87(75,79-35-15-33-64)80-36-16-34-65/h3-14,17-32,39-40,49-50,52-55,59,62,71H,15-16,35-38H2,1-2H3,(H,66,67,69,72)/t49-,50-,52-,53-,54-,55-,59-,62+/m1/s1 |
| InChIKey | SRTYTCODBBKAMT-CJDMAONTSA-N |
| Mol Weight | 1200.2 g/mol |
| Molecular Formula | C63H58N7O16P |
| Exact Mass | 1199.367766 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9wnT1IP8SC7 |
|---|---|
| Name | 6-N-Benzoyl-5'-o-(4,4'-dimethoxytrityl)-2'-o-(5''-dicyanoethyl-phosphotriester-2'',3''-di-o-benzoyl-beta-D-ribofuranosyl)-adenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1199.367765798 u |
| Formula | C63H58N7O16P |
| InChI | InChI=1S/C63H58N7O16P/c1-76-47-29-25-45(26-30-47)63(44-23-13-6-14-24-44,46-27-31-48(77-2)32-28-46)78-37-49-52(71)54(59(82-49)70-40-68-51-56(66-39-67-57(51)70)69-58(72)41-17-7-3-8-18-41)86-62-55(85-61(74)43-21-11-5-12-22-43)53(84-60(73)42-19-9-4-10-20-42)50(83-62)38-81-87(75,79-35-15-33-64)80-36-16-34-65/h3-14,17-32,39-40,49-50,52-55,59,62,71H,15-16,35-38H2,1-2H3,(H,66,67,69,72)/t49-,50-,52-,53-,54-,55-,59-,62+/m1/s1 |
| InChIKey | SRTYTCODBBKAMT-CJDMAONTSA-N |
| Molecular Weight | 1200.164 g/mol |
| SMILES | [C@@]1(O)([C@]([C@@](O[C@@]1(COC(C1=CC=C(C=C1)OC)(C1=CC=C(C=C1)OC)C1=CC=CC=C1)[H])(N1C=2N=CN=C(C2N=C1)NC(=O)C1=CC=CC=C1)[H])(O[C@]1([C@@]([C@@]([C@](O1)(COP(=O)(OCCC#N)OCCC#N)[H])(OC(=O)C1=CC=CC=C1)[H])(OC(=O)C1=CC=CC=C1)[H])[H])[H])[H] |