| SpectraBase Spectrum ID |
BheiYg1MXwB |
| Name |
Methyl 3-cyano-1,5-bis( 9'-benzyl-6'-purinyl)pentane-3-carboxylate |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
571.244421208 u |
| Formula |
C32H29N9O2 |
| InChI |
InChI=1S/C32H29N9O2/c1-43-31(42)32(18-33,14-12-25-27-29(36-19-34-25)40(21-38-27)16-23-8-4-2-5-9-23)15-13-26-28-30(37-20-35-26)41(22-39-28)17-24-10-6-3-7-11-24/h2-11,19-22H,12-17H2,1H3 |
| InChIKey |
HBGOIUKDTUEUHG-UHFFFAOYSA-N |
| Molecular Weight |
571.645 g/mol |
| SMILES |
C=12N(C=NC2=C(CCC(C(=O)OC)(C#N)CCC2=C3C(N(CC4=CC=CC=C4)C=N3)=NC=N2)N=CN1)CC1=CC=CC=C1 |
