C21 H25 N5 O3
TSX
N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDE
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE, 1-Allyl...Show more
Formula
Standard InChI
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4...Show more
Standard InChI Key
XFOWZKUTPKXWIE-UHFFFAOYSA-N
SMILES
CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C
Source OpenEye
First observed in
Overall view, and highlighted
scaffolds and fragments ![help icon]()
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
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