| SpectraBase Compound ID | 8pmHx1xmmCx |
|---|---|
| InChI | InChI=1S/C30H35ClN4O17P2/c1-15-11-34(29(40)32-27(15)38)25-9-21(47-17(3)36)23(49-25)13-45-53(42,43)52-54(44,51-20-7-5-19(31)6-8-20)46-14-24-22(48-18(4)37)10-26(50-24)35-12-16(2)28(39)33-30(35)41/h5-8,11-12,21-26H,9-10,13-14H2,1-4H3,(H,42,43)(H,32,38,40)(H,33,39,41)/t21-,22-,23+,24+,25+,26+,54?/m0/s1 |
| InChIKey | VCCWLQGNDULFBO-CLNNYEBKSA-N |
| Mol Weight | 821.0 g/mol |
| Molecular Formula | C30H35ClN4O17P2 |
| Exact Mass | 820.116097 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 50o0jsc29bK |
|---|---|
| Name | bis(3'-o-Acetyldeoxythymidin-5'-yl)para-chlorophenylpyrophosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 820.116097362 u |
| Formula | C30H35ClN4O17P2 |
| InChI | InChI=1S/C30H35ClN4O17P2/c1-15-11-34(29(40)32-27(15)38)25-9-21(47-17(3)36)23(49-25)13-45-53(42,43)52-54(44,51-20-7-5-19(31)6-8-20)46-14-24-22(48-18(4)37)10-26(50-24)35-12-16(2)28(39)33-30(35)41/h5-8,11-12,21-26H,9-10,13-14H2,1-4H3,(H,42,43)(H,32,38,40)(H,33,39,41)/t21-,22-,23+,24+,25+,26+,54?/m0/s1 |
| InChIKey | VCCWLQGNDULFBO-CLNNYEBKSA-N |
| Molecular Weight | 821.022 g/mol |
| SMILES | OP(OC[C@]1(O[C@@](N2C(NC(C(=C2)C)=O)=O)(C[C@@]1(OC(C)=O)[H])[H])[H])(OP(Oc1ccc(cc1)Cl)(=O)OC[C@@]1([C@](C[C@@](O1)(N1C=C(C)C(NC1=O)=O)[H])(OC(C)=O)[H])[H])=O |