| SpectraBase Compound ID | DLZGaAidJui |
|---|---|
| InChI | InChI=1S/C54H64N10O31P4.2C6H15N/c1-27-21-63(53(73)59-47(27)67)43-17-33(65)37(89-43)23-85-96(75,76)93-35-19-45(61-15-13-41(57-51(61)71)55-49(69)29-5-9-31(83-3)10-6-29)91-39(35)25-87-98(79,80)95-99(81,82)88-26-40-36(94-97(77,78)86-24-38-34(66)18-44(90-38)64-22-28(2)48(68)60-54(64)74)20-46(92-40)62-16-14-42(58-52(62)72)56-50(70)30-7-11-32(84-4)12-8-30;2*1-4-7(5-2)6-3/h5-16,21-22,33-40,43-46,65-66H,17-20,23-26H2,1-4H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,59,67,73)(H,60,68,74)(H,55,57,69,71)(H,56,58,70,72);2*4-6H2,1-3H3/t33-,34-,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+;;/m0../s1 |
| InChIKey | WYACWMAOYCNWPQ-VSPMZSGQSA-N |
| Mol Weight | 1675.43 g/mol |
| Molecular Formula | C66H94N12O31P4 |
| Exact Mass | 1674.509842 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1O3I8XLCMyE |
|---|---|
| Name | Tetranucleotide phosphorylated, triethylammonium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1674.509842256 u |
| Formula | C66H94N12O31P4 |
| InChI | InChI=1S/C54H64N10O31P4.2C6H15N/c1-27-21-63(53(73)59-47(27)67)43-17-33(65)37(89-43)23-85-96(75,76)93-35-19-45(61-15-13-41(57-51(61)71)55-49(69)29-5-9-31(83-3)10-6-29)91-39(35)25-87-98(79,80)95-99(81,82)88-26-40-36(94-97(77,78)86-24-38-34(66)18-44(90-38)64-22-28(2)48(68)60-54(64)74)20-46(92-40)62-16-14-42(58-52(62)72)56-50(70)30-7-11-32(84-4)12-8-30;2*1-4-7(5-2)6-3/h5-16,21-22,33-40,43-46,65-66H,17-20,23-26H2,1-4H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,59,67,73)(H,60,68,74)(H,55,57,69,71)(H,56,58,70,72);2*4-6H2,1-3H3/t33-,34-,35-,36-,37+,38+,39+,40+,43+,44+,45+,46+;;/m0../s1 |
| InChIKey | WYACWMAOYCNWPQ-VSPMZSGQSA-N |
| Molecular Weight | 1675.426 g/mol |
| SMILES | C([NH+](CC)CC)C.OP(OP(OC[C@@]1([C@@](OP(OC[C@@]2([C@](C[C@@](O2)(N2C=C(C)C(NC2=O)=O)[H])(O)[H])[H])(=O)[O-])(C[C@@](O1)(N1C=CC(=NC1=O)NC(c1ccc(cc1)OC)=O)[H])[H])[H])(=O)O)(=O)OC[C@@]1([C@](C[C@@](O1)(N1C=CC(=NC1=O)NC(c1ccc(cc1)OC)=O)[H])(OP([O-])(=O)OC[C@@]1([C@](C[C@@](O1)(N1C=C(C)C(NC1=O)=O)[H])(O)[H])[H])[H])[H].C([NH+](CC)CC)C |