SpectraBase Spectrum ID |
Gll2kd7jY6H |
Name |
4-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-ylmethyl)-dibenzo-18-crown-6 |
Comments |
Computed using HOSE algorithm |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
552.222013998 u |
Formula |
C28H32N4O8 |
InChI |
InChI=1S/C28H32N4O8/c1-30-26-25(27(33)31(2)28(30)34)32(19-29-26)18-20-7-8-23-24(17-20)40-16-12-36-10-14-38-22-6-4-3-5-21(22)37-13-9-35-11-15-39-23/h3-8,17,19H,9-16,18H2,1-2H3 |
InChIKey |
XPHIXGBFIUFZBP-UHFFFAOYSA-N |
Molecular Weight |
552.584 g/mol |
SMILES |
C12=C(C(N(C(N2C)=O)C)=O)N(CC2=CC=3OCCOCCOC=4C(OCCOCCOC3C=C2)=CC=CC4)C=N1 |