| SpectraBase Compound ID | KfKxRsA3Iss |
|---|---|
| InChI | InChI=1S/C12H20N5O12P3/c1-26-30(20,21)5-31(22,23)29-32(24,25)27-2-6-8(18)9(19)12(28-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18-19H,2,5H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | QZCHGWWZIRTNKT-WOUKDFQISA-N |
| Mol Weight | 519.24 g/mol |
| Molecular Formula | C12H20N5O12P3 |
| Exact Mass | 519.032132 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AGle7q6IQRh |
|---|---|
| Name | Adenosine-5'-diphosphatomethylphosphonate, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 519.032132086 u |
| Formula | C12H20N5O12P3 |
| InChI | InChI=1S/C12H20N5O12P3/c1-26-30(20,21)5-31(22,23)29-32(24,25)27-2-6-8(18)9(19)12(28-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18-19H,2,5H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | QZCHGWWZIRTNKT-WOUKDFQISA-N |
| Molecular Weight | 519.236 g/mol |
| SMILES | OP(OP(CP(=O)(OC)O)(=O)O)(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])=O |