1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(3-bromophenyl)methyl]-8-(3-methoxypropylamino)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(3-bromobenzyl)-8-(3-methoxypropylamino)-3,7-dimethyl-xanthine Formula: C18H22BrN5O3 MolecularWeight: 436.30298

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Br)C

Isomeric SMILES

CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Br)C

InChI

InChI=1S/C18H22BrN5O3/c1-22-14-15(21-17(22)20-8-5-9-27-3)23(2)18(26)24(16(14)25)11-12-6-4-7-13(19)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)