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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)-2-oxo-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-keto-2-(4-methoxyphenyl)ethyl]-3-methyl-xanthine Formula: C21H25N5O4 MolecularWeight: 411.4543

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(=O)C4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H25N5O4/c1-24-18-17(19(28)23-21(24)29)26(20(22-18)25-11-5-3-4-6-12-25)13-16(27)14-7-9-15(30-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,23,28,29)