7-[(3-bromophenyl)methyl]-8-(2-diethylaminoethylamino)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-(2-diethylaminoethylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(2-diethylaminoethylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(2-diethylaminoethylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-diethylaminoethylamino)-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(2-diethylaminoethylamino)-3-methyl-xanthine Formula: C19H25BrN6O2 MolecularWeight: 449.3448

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CCN(CC)CCNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C19H25BrN6O2/c1-4-25(5-2)10-9-21-18-22-16-15(17(27)23-19(28)24(16)3)26(18)12-13-7-6-8-14(20)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,21,22)(H,23,27,28)