7-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxidanylidene-ethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-[(2S)-2-(4-methoxyphenyl)-1-azepanyl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-keto-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethyl]-1,3-dimethyl-xanthine Formula: C22H27N5O4 MolecularWeight: 425.48088

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCCCCC3C4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCCCC[C@H]3C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H27N5O4/c1-24-20-19(21(29)25(2)22(24)30)26(14-23-20)13-18(28)27-12-6-4-5-7-17(27)15-8-10-16(31-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3/t17-/m0/s1