| SpectraBase Compound ID | Do2BuM11nuI |
|---|---|
| InChI | InChI=1S/C7H8N4O2.C2H7NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);4H,1-3H2 |
| InChIKey | DAAFJZUNCOXSKD-UHFFFAOYSA-N |
| Mol Weight | 241.25 g/mol |
| Molecular Formula | C9H15N5O3 |
| Exact Mass | 241.117489 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FpTXNwwjohQ |
|---|---|
| Name | Theophyllin, compound with 2-aminoethanol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 241.117489360 u |
| Formula | C9H15N5O3 |
| InChI | InChI=1S/C7H8N4O2.C2H7NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);4H,1-3H2 |
| InChIKey | DAAFJZUNCOXSKD-UHFFFAOYSA-N |
| SMILES | OCCN.N1C=2C(N(C(N(C2N=C1)C)=O)C)=O |