8-(azepan-1-yl)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C23H31N5O4 MolecularWeight: 441.52334

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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