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

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C23H31N5O4 MolecularWeight: 441.52334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

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

InChI

InChI=1S/C23H31N5O4/c1-16-9-8-10-18(13-16)32-15-17(29)14-28-19-20(25(2)23(31)26(3)21(19)30)24-22(28)27-11-6-4-5-7-12-27/h8-10,13,17,29H,4-7,11-12,14-15H2,1-3H3/t17-/m0/s1