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

Systemtic Name: 8-bromanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-bromo-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-bromo-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-bromo-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-bromo-3-methyl-7-(3-methylbenzyl)xanthine Formula: C14H13BrN4O2 MolecularWeight: 349.18262

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2Br)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2Br)N(C(=O)NC3=O)C

InChI

InChI=1S/C14H13BrN4O2/c1-8-4-3-5-9(6-8)7-19-10-11(16-13(19)15)18(2)14(21)17-12(10)20/h3-6H,7H2,1-2H3,(H,17,20,21)