3-butyl-8-[[(4-chlorophenyl)amino]methyl]-7-(3-methylbutyl)purine-2,6-dione

Systemtic Name: 3-butyl-8-[[(4-chlorophenyl)amino]methyl]-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 3-butyl-8-[(4-chloroanilino)methyl]-7-isopentyl-purine-2,6-dione CAS Name: 3-butyl-8-[(4-chloroanilino)methyl]-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 3-butyl-8-[(4-chloroanilino)methyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-butyl-8-[(4-chloroanilino)methyl]-7-isoamyl-xanthine Formula: C21H28ClN5O2 MolecularWeight: 417.93232

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC=C(C=C3)Cl)CCC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC=C(C=C3)Cl)CCC(C)C

InChI

InChI=1S/C21H28ClN5O2/c1-4-5-11-27-19-18(20(28)25-21(27)29)26(12-10-14(2)3)17(24-19)13-23-16-8-6-15(22)7-9-16/h6-9,14,23H,4-5,10-13H2,1-3H3,(H,25,28,29)