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

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-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]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(2-isopropyl-5-methyl-phenoxy)propyl]-1,3-dimethyl-xanthine Formula: C26H37N5O4 MolecularWeight: 483.60308

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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)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=C(C=C1)C(C)C)OC[C@H](CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C26H37N5O4/c1-17(2)20-11-10-18(3)14-21(20)35-16-19(32)15-31-22-23(28(4)26(34)29(5)24(22)33)27-25(31)30-12-8-6-7-9-13-30/h10-11,14,17,19,32H,6-9,12-13,15-16H2,1-5H3/t19-/m0/s1