8-(5-bromanyl-2-methyl-phenoxy)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(5-bromanyl-2-methyl-phenoxy)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(5-bromo-2-methyl-phenoxy)-3,7-dimethyl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(5-bromo-2-methylphenoxy)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(5-bromo-2-methylphenoxy)-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(5-bromo-2-methyl-phenoxy)-3,7-dimethyl-1-(4-methylbenzyl)xanthine Formula: C22H21BrN4O3 MolecularWeight: 469.33114

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)OC4=C(C=CC(=C4)Br)C)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)OC4=C(C=CC(=C4)Br)C)N(C2=O)C

InChI

InChI=1S/C22H21BrN4O3/c1-13-5-8-15(9-6-13)12-27-20(28)18-19(26(4)22(27)29)24-21(25(18)3)30-17-11-16(23)10-7-14(17)2/h5-11H,12H2,1-4H3