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

Systemtic Name: 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[2-(1-azepan-1-iumyl)ethyl]-8-(1-azepanyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methyl-xanthine Formula: C20H33N6O2+ MolecularWeight: 389.51502

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC[NH+]4CCCCCC4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC[NH+]4CCCCCC4

InChI

InChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)/p+1