![7,7'-Tetramethylenebis[theophyline]](/api/spectrum/7MsbhWsY38B/structure.png?h=300&w=458 "7,7'-Tetramethylenebis[theophyline]")
| SpectraBase Compound ID | GnTSz5zQ4z3 |
|---|---|
| InChI | InChI=1S/C18H22N8O4/c1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2/h9-10H,5-8H2,1-4H3 |
| InChIKey | BKDUNBKPSNORLF-UHFFFAOYSA-N |
| Mol Weight | 414.43 g/mol |
| Molecular Formula | C18H22N8O4 |
| Exact Mass | 414.176401 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7MsbhWsY38B |
|---|---|
| Name | 7,7'-Tetramethylenebis[theophyline] |
| Alternate Name(s) | 7-[4-(1,3-dimethyl-2,6-dioxo-7-purinyl)butyl]-1,3-dimethylpurine-2,6-dione 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione 7-[4-(1,3-dimethyl-2,6-dioxo-purin-7-yl)butyl]-1,3-dimethyl-purine-2,6-dione 7-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]butyl]-1,3-dimethyl-purine-2,6-dione |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C18H22N8O4 |
| InChI | InChI=1S/C18H22N8O4/c1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2/h9-10H,5-8H2,1-4H3 |
| InChIKey | BKDUNBKPSNORLF-UHFFFAOYSA-N |
| Molecular Weight | 414.426 g/mol |
| SMILES | c12c(C(=O)N(C(N2C)=O)C)[n](CCCC[n]2c3c(N(C)C(N(C3=O)C)=O)nc2)cn1 |
| SPLASH | splash10-001i-0901000000-2cb41bfdcd9daba45a0e |
| Source of Spectrum | AJ-67-207-2 |
| Wiley ID | 772570 |