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

Systemtic Name: 8-bromanyl-3-methyl-7-[(4-methylphenyl)methyl]-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-8-bromo-3-methyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[(4-methylphenyl)methyl]-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-8-bromo-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 1-benzyl-8-bromo-3-methyl-7-(4-methylbenzyl)xanthine Formula: C21H19BrN4O2 MolecularWeight: 439.30516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)CC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C21H19BrN4O2/c1-14-8-10-16(11-9-14)12-25-17-18(23-20(25)22)24(2)21(28)26(19(17)27)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3