| SpectraBase Compound ID | 7gHsfgz2dkf |
|---|---|
| InChI | InChI=1S/C17H18N5O6P/c18-15-12-16(20-8-19-15)22(9-21-12)17-13(23)14-11(27-17)7-26-29(24,28-14)25-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-,29?/m1/s1 |
| InChIKey | MJSHHUPCGIWQTA-WJTMPRQCSA-N |
| Mol Weight | 419.33 g/mol |
| Molecular Formula | C17H18N5O6P |
| Exact Mass | 419.09947 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JUo0nECLSIr |
|---|---|
| Name | Adenosine-3',5'-benzylcyclophosphate (diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 419.099470312 u |
| Formula | C17H18N5O6P |
| InChI | InChI=1S/C17H18N5O6P/c18-15-12-16(20-8-19-15)22(9-21-12)17-13(23)14-11(27-17)7-26-29(24,28-14)25-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-,29?/m1/s1 |
| InChIKey | MJSHHUPCGIWQTA-WJTMPRQCSA-N |
| Molecular Weight | 419.334 g/mol |
| SMILES | O[C@@]1([C@]2([C@](O[C@]1(N1c3c(c(ncn3)N)N=C1)[H])(COP(O2)(=O)OCc1ccccc1)[H])[H])[H] |