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

Systemtic Name: 8-butyl-1,3-dimethyl-7-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione Openeye Name: 8-butyl-1,3-dimethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione CAS Name: 8-butyl-1,3-dimethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione IUPAC Name: 8-butyl-1,3-dimethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione Traditional Name: 8-butyl-1,3-dimethyl-7-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]xanthine Formula: C25H26N8O2 MolecularWeight: 470.52634

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C25H26N8O2/c1-4-5-10-20-26-23-21(24(34)32(3)25(35)31(23)2)33(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22-27-29-30-28-22/h6-9,11-14H,4-5,10,15H2,1-3H3,(H,27,28,29,30)