8-(azepan-1-yl)-3-methyl-7-[(2S)-3-(5-methyl-2-propan-2-yl-phenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[(2S)-3-(5-methyl-2-propan-2-yl-phenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-3-methyl-xanthine Formula: C25H35N5O4 MolecularWeight: 469.5765

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C)C)OCC(CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=C(C=C1)C(C)C)OC[C@H](CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C25H35N5O4/c1-16(2)19-10-9-17(3)13-20(19)34-15-18(31)14-30-21-22(28(4)25(33)27-23(21)32)26-24(30)29-11-7-5-6-8-12-29/h9-10,13,16,18,31H,5-8,11-12,14-15H2,1-4H3,(H,27,32,33)/t18-/m0/s1