7-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-[methyl-(phenylmethyl)amino]purine-2,6-dione

Systemtic Name: 7-[3-(4-bromanylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-[methyl-(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-8-[methyl-(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-7-[3-(4-bromophenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C23H24BrN5O4 MolecularWeight: 514.37176

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=CC=C(C=C4)Br)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=CC=C(C=C4)Br)O

InChI

InChI=1S/C23H24BrN5O4/c1-27(12-15-6-4-3-5-7-15)22-25-20-19(21(31)26-23(32)28(20)2)29(22)13-17(30)14-33-18-10-8-16(24)9-11-18/h3-11,17,30H,12-14H2,1-2H3,(H,26,31,32)