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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2OC4=C(C=CC(=C4)C)Br)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2OC4=C(C=CC(=C4)C)Br)N(C(=O)N(C3=O)C)C

InChI

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