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

Systemtic Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(2-oxidanylpropylamino)purine-2,6-dione Openeye Name: 1-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(3-bromobenzyl)-8-(2-hydroxypropylamino)-3,7-dimethyl-xanthine Formula: C17H20BrN5O3 MolecularWeight: 422.2764

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC(=CC=C3)Br)O

Isomeric SMILES

CC(CNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC(=CC=C3)Br)O

InChI

InChI=1S/C17H20BrN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)