| SpectraBase Compound ID | Ja65JS5BM7x |
|---|---|
| InChI | InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 |
| InChIKey | YOAHKNVSNCMZGQ-XPWFQUROSA-N |
| Mol Weight | 836.39 g/mol |
| Molecular Formula | C20H28N10O19P4 |
| Exact Mass | 836.048267 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2JcQ6eyUM38 |
|---|---|
| Name | P1,P4-bis(5'-Adenosyl)tetraphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 836.048266695 u |
| Formula | C20H28N10O19P4 |
| InChI | InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 |
| InChIKey | YOAHKNVSNCMZGQ-XPWFQUROSA-N |
| Molecular Weight | 836.390 g/mol |
| SMILES | Nc1ncnc2c1N=CN2[C@@]1(O[C@](COP(OP(OP(OP(OC[C@@]2([C@]([C@]([C@@](O2)(N2C=Nc3c2ncnc3N)[H])(O)[H])(O)[H])[H])(=O)O)(=O)O)(=O)O)(=O)O)([C@]([C@]1(O)[H])(O)[H])[H])[H] |