| SpectraBase Compound ID | HU3OhMXZQNh |
|---|---|
| InChI | InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | UFZTZBNSLXELAL-IOSLPCCCSA-N |
| Mol Weight | 505.21 g/mol |
| Molecular Formula | C11H18N5O12P3 |
| Exact Mass | 505.016482 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9iqQChgMqFh |
|---|---|
| Name | Adenosine-5'-diphosphatomethylphosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 505.016482022 u |
| Formula | C11H18N5O12P3 |
| InChI | InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | UFZTZBNSLXELAL-IOSLPCCCSA-N |
| Molecular Weight | 505.209 g/mol |
| SMILES | OP(OP(CP(=O)(O)O)(=O)O)(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])=O |