8-(3-azanylpiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-3-benzyl-7-[(2-bromophenyl)methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-[(2-bromophenyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2-bromophenyl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-3-benzyl-7-(2-bromobenzyl)xanthine Formula: C24H25BrN6O2 MolecularWeight: 509.3983

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=NC3=C(N2CC4=CC=CC=C4Br)C(=O)NC(=O)N3CC5=CC=CC=C5)N

Isomeric SMILES

C1CC(CN(C1)C2=NC3=C(N2CC4=CC=CC=C4Br)C(=O)NC(=O)N3CC5=CC=CC=C5)N

InChI

InChI=1S/C24H25BrN6O2/c25-19-11-5-4-9-17(19)14-30-20-21(27-23(30)29-12-6-10-18(26)15-29)31(24(33)28-22(20)32)13-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12-15,26H2,(H,28,32,33)