| SpectraBase Compound ID | 4kf4OFzjqUl |
|---|---|
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Mol Weight | 180.17 g/mol |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.064726 g/mol |
1H Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EzitARNaUIn |
|---|---|
| Name | Theobromine |
| CAS Registry Number | 83-67-0 |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C7H8N4O2 |
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Instrument Name | Varian A-60D |
| Sadtler NMR Number | 17339M |
| Solvent | Trifluoroacetic acid |
| Synonyms | 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione |