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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CCCCCC3C4=CC=C(C=C4)OC

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CCCCCC3C4=CC=C(C=C4)OC

InChI

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