| SpectraBase Compound ID | BFYxh66uFmS |
|---|---|
| InChI | InChI=1S/C16H27N4O8P/c1-10-8-20(16(23)19-15(10)22)14-7-12(27-11(2)21)13(28-14)9-26-29(24,25)18-6-4-3-5-17/h8,12-14H,3-7,9,17H2,1-2H3,(H2,18,24,25)(H,19,22,23)/p-1/t12-,13+,14+/m0/s1 |
| InChIKey | YWYYEJGVVAIGHT-BFHYXJOUSA-M |
| Mol Weight | 433.38 g/mol |
| Molecular Formula | C16H26N4O8P |
| Exact Mass | 433.148826 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6Q3oKtB8SEp |
|---|---|
| Name | 3'-o-Acetylthymidine-5'-(4-aminobutylamido)phosphate, anion |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 433.148825803 u |
| Formula | C16H26N4O8P |
| InChI | InChI=1S/C16H27N4O8P/c1-10-8-20(16(23)19-15(10)22)14-7-12(27-11(2)21)13(28-14)9-26-29(24,25)18-6-4-3-5-17/h8,12-14H,3-7,9,17H2,1-2H3,(H2,18,24,25)(H,19,22,23)/p-1/t12-,13+,14+/m0/s1 |
| InChIKey | YWYYEJGVVAIGHT-BFHYXJOUSA-M |
| Molecular Weight | 433.378 g/mol |
| SMILES | N(P(OC[C@]1(O[C@@](N2C(NC(C(=C2)C)=O)=O)(C[C@@]1(OC(=O)C)[H])[H])[H])(=O)[O-])CCCCN |