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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-xanthine Formula: C21H27N5O3 MolecularWeight: 397.47078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCC4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCC4=CC=C(C=C4)OC

InChI

InChI=1S/C21H27N5O3/c1-24-18-17(19(27)23-21(24)28)26(14-11-15-7-9-16(29-2)10-8-15)20(22-18)25-12-5-3-4-6-13-25/h7-10H,3-6,11-14H2,1-2H3,(H,23,27,28)