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

Systemtic Name: 1-[(3-bromophenyl)methyl]-8-(butylamino)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(3-bromophenyl)methyl]-8-(butylamino)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(3-bromophenyl)methyl]-8-(butylamino)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(3-bromophenyl)methyl]-8-(butylamino)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(3-bromobenzyl)-8-(butylamino)-3,7-dimethyl-xanthine Formula: C18H22BrN5O2 MolecularWeight: 420.30358

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC(=CC=C3)Br

Isomeric SMILES

CCCCNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C18H22BrN5O2/c1-4-5-9-20-17-21-15-14(22(17)2)16(25)24(18(26)23(15)3)11-12-7-6-8-13(19)10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,21)