1,3-dimethyl-7H-purine-2,6-dione; 4-(diphenylmethyl)oxy-1-methyl-piperidine

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 4-(diphenylmethyl)oxy-1-methyl-piperidine Openeye Name: 4-benzhydryloxy-1-methyl-piperidine; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 4-(diphenylmethyl)oxy-1-methylpiperidine IUPAC Name: 4-benzhydryloxy-1-methylpiperidine; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 4-benzhydryloxy-1-methyl-piperidine; theophylline Formula: C26H31N5O3 MolecularWeight: 461.55604

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C19H23NO.C7H8N4O2/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2-11,18-19H,12-15H2,1H3;3H,1-2H3,(H,8,9)