8-[[(1S,2S)-2-azanylcyclohexyl]amino]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenethyl-purine-2,6-dione

Systemtic Name: 8-[[(1S,2S)-2-azanylcyclohexyl]amino]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenethyl-purine-2,6-dione Openeye Name: 8-[[(1S,2S)-2-aminocyclohexyl]amino]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenethyl-purine-2,6-dione CAS Name: 8-[[(1S,2S)-2-aminocyclohexyl]amino]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenethylpurine-2,6-dione IUPAC Name: 8-[[(1S,2S)-2-aminocyclohexyl]amino]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenethylpurine-2,6-dione Traditional Name: 8-[[(1S,2S)-2-aminocyclohexyl]amino]-7-(2-bromobenzyl)-3-methyl-1-phenethyl-xanthine Formula: C27H31BrN6O2 MolecularWeight: 551.47804

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCC3=CC=CC=C3)N(C(=N2)NC4CCCCC4N)CC5=CC=CC=C5Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCC3=CC=CC=C3)N(C(=N2)N[C@H]4CCCC[C@@H]4N)CC5=CC=CC=C5Br

InChI

InChI=1S/C27H31BrN6O2/c1-32-24-23(25(35)33(27(32)36)16-15-18-9-3-2-4-10-18)34(17-19-11-5-6-12-20(19)28)26(31-24)30-22-14-8-7-13-21(22)29/h2-6,9-12,21-22H,7-8,13-17,29H2,1H3,(H,30,31)/t21-,22-/m0/s1