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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCO)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCO)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-7-4-8-24)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20)