3-butyl-7-methyl-8-[[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[5-(p-tolyl)tetrazol-2-yl]methyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[5-(4-methylphenyl)-2-tetrazolyl]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[5-(p-tolyl)tetrazol-2-yl]methyl]xanthine Formula: C19H22N8O2 MolecularWeight: 394.43038

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3N=C(N=N3)C4=CC=C(C=C4)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3N=C(N=N3)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C19H22N8O2/c1-4-5-10-26-17-15(18(28)21-19(26)29)25(3)14(20-17)11-27-23-16(22-24-27)13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,21,28,29)