1-(2-cyclohexylethyl)-8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-(2-cyclohexylethyl)-8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1-(2-cyclohexylethyl)-8-(1,4-diazepan-1-yl)-3-methyl-purine-2,6-dione CAS Name: 1-(2-cyclohexylethyl)-8-(1,4-diazepan-1-yl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1-(2-cyclohexylethyl)-8-(1,4-diazepan-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-1-(2-cyclohexylethyl)-8-(1,4-diazepan-1-yl)-3-methyl-xanthine Formula: C26H36N6O2 MolecularWeight: 464.60304

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CCC3CCCCC3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CCC3CCCCC3)N(C(=N2)N4CCCNCC4)CC5=CC=CC=C5

InChI

InChI=1S/C26H36N6O2/c1-29-23-22(24(33)31(26(29)34)17-13-20-9-4-2-5-10-20)32(19-21-11-6-3-7-12-21)25(28-23)30-16-8-14-27-15-18-30/h3,6-7,11-12,20,27H,2,4-5,8-10,13-19H2,1H3