| SpectraBase Compound ID | b50ZeFZXT |
|---|---|
| InChI | InChI=1S/2C7H7BrN4O2.C4H13N3/c2*1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;5-1-3-7-4-2-6/h2*1-2H3,(H,9,10);7H,1-6H2 |
| InChIKey | ISTMTZQNXQUBDT-UHFFFAOYSA-N |
| Mol Weight | 621.29 g/mol |
| Molecular Formula | C18H27Br2N11O4 |
| Exact Mass | 619.061424 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3Nw1OvmmoHQ |
|---|---|
| Name | 8-Bromotheophylline, compound with diethylenetriamine (2:1) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 619.061424389 u |
| Formula | C18H27Br2N11O4 |
| InChI | InChI=1S/2C7H7BrN4O2.C4H13N3/c2*1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;5-1-3-7-4-2-6/h2*1-2H3,(H,9,10);7H,1-6H2 |
| InChIKey | ISTMTZQNXQUBDT-UHFFFAOYSA-N |
| SMILES | C1(=O)C=2NC(Br)=NC2N(C(=O)N1C)C.C1(=O)C=2NC(Br)=NC2N(C(=O)N1C)C.NCCNCCN |