| SpectraBase Spectrum ID |
8Kpz8YNJYJP |
| Name |
8-(1,2-Diacetoxyethyl)caffeine |
| Alternate Name(s) |
2-(acetyloxy)-1-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl acetate |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C14H18N4O6 |
| InChI |
InChI=1S/C14H18N4O6/c1-7(19)23-6-9(24-8(2)20)11-15-12-10(16(11)3)13(21)18(5)14(22)17(12)4/h9H,6H2,1-5H3 |
| InChIKey |
DFBVTYDDCZHUJL-UHFFFAOYSA-N |
| Molecular Weight |
338.320 g/mol |
| SMILES |
c12c(N(C)C(N(C2=O)C)=O)nc([n]1C)C(OC(=O)C)COC(=O)C |
| SPLASH |
splash10-000i-0093000000-f418a30bc13c290dbec3 |
| Source of Spectrum |
AJ-65-2048-5 |
| Wiley ID |
771491 |
