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

Systemtic Name: 3-butyl-7-ethyl-8-[[methyl-[(4-methylphenyl)methyl]amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[methyl(p-tolylmethyl)amino]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[methyl-[(4-methylphenyl)methyl]amino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[methyl-[(4-methylphenyl)methyl]amino]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[methyl-(4-methylbenzyl)amino]methyl]xanthine Formula: C21H29N5O2 MolecularWeight: 383.48726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CC3=CC=C(C=C3)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CC3=CC=C(C=C3)C)CC

InChI

InChI=1S/C21H29N5O2/c1-5-7-12-26-19-18(20(27)23-21(26)28)25(6-2)17(22-19)14-24(4)13-16-10-8-15(3)9-11-16/h8-11H,5-7,12-14H2,1-4H3,(H,23,27,28)