| SpectraBase Compound ID | 499IrNsYIou |
|---|---|
| InChI | InChI=1S/C21H29BrN10O18P4/c22-21(51(37,38)49-53(41,42)45-1-7-11(33)13(35)19(47-7)31-5-29-9-15(23)25-3-27-17(9)31)52(39,40)50-54(43,44)46-2-8-12(34)14(36)20(48-8)32-6-30-10-16(24)26-4-28-18(10)32/h3-8,11-14,19-21,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 |
| InChIKey | VFSCGKLVATVRQY-XPWFQUROSA-N |
| Mol Weight | 913.31 g/mol |
| Molecular Formula | C21H29BrN10O18P4 |
| Exact Mass | 911.979515 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 20vDW38bVNW |
|---|---|
| Name | bis(Adenosin-5-yloxypyrophosphoryl)bromomethane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 911.979515108 u |
| Formula | C21H29BrN10O18P4 |
| InChI | InChI=1S/C21H29BrN10O18P4/c22-21(51(37,38)49-53(41,42)45-1-7-11(33)13(35)19(47-7)31-5-29-9-15(23)25-3-27-17(9)31)52(39,40)50-54(43,44)46-2-8-12(34)14(36)20(48-8)32-6-30-10-16(24)26-4-28-18(10)32/h3-8,11-14,19-21,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 |
| InChIKey | VFSCGKLVATVRQY-XPWFQUROSA-N |
| Molecular Weight | 913.314 g/mol |
| SMILES | Nc1ncnc2c1N=CN2[C@]1([C@@]([C@@]([C@@](COP(OP(C(P(OP(OC[C@@]2([C@]([C@]([C@@](O2)(N2C=Nc3c2ncnc3N)[H])(O)[H])(O)[H])[H])(=O)O)(=O)O)Br)(=O)O)(=O)O)(O1)[H])(O)[H])(O)[H])[H] |