| SpectraBase Compound ID | 9U1SaroZZ0h |
|---|---|
| InChI | InChI=1S/C14H14N4O2/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | WXWQVDBZDNPNLZ-UHFFFAOYSA-N |
| Mol Weight | 270.29 g/mol |
| Molecular Formula | C14H14N4O2 |
| Exact Mass | 270.111676 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JT1M0OA1LIB |
|---|---|
| Name | Theophylline, 7-benzyl- |
| Alternate Name(s) | 7-Benzyl-1,3-dimethylxanthine 7-Benzyltheophylline 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)- 7-Benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 7-Benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 7-Benzyl-1,3-dimethylpurine-2,6-dione 7-Benzyl-1,3-dimethyl-purine-2,6-dione 1,3-Dimethyl-7-(phenylmethyl)purine-2,6-dione |
| CAS Registry Number | 1807-85-8 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C14H14N4O2 |
| InChI | InChI=1S/C14H14N4O2/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | WXWQVDBZDNPNLZ-UHFFFAOYSA-N |
| Literature Reference DOI | 10.1021/ol200065s |
| Molecular Weight | 270.292 g/mol |
| SMILES | C1(N(C(c2[n](cnc2N1C)Cc1ccccc1)=O)C)=O |
| SPLASH | splash10-00di-4090000000-037dc1821c6488948e55 |
| Source of Spectrum | A1-13-1378/SMS8-1d |
| Wiley ID | 1752852 |