1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-oxidanylpropylamino)purine-2,6-dione

Systemtic Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-oxidanylpropylamino)purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-8-(3-hydroxypropylamino)-3,7-dimethyl-xanthine Formula: C17H20BrN5O3 MolecularWeight: 422.2764

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCCCO)N(C(=O)N(C2=O)CC3=CC=C(C=C3)Br)C

Isomeric SMILES

CN1C2=C(N=C1NCCCO)N(C(=O)N(C2=O)CC3=CC=C(C=C3)Br)C

InChI

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