7-(azepan-1-ium-1-ylmethyl)-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-(azepan-1-ium-1-ylmethyl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-(azepan-1-ium-1-ylmethyl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-(1-azepan-1-iumylmethyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-(azepan-1-ium-1-ylmethyl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(azepan-1-ium-1-ylmethyl)-1,3-dimethyl-xanthine Formula: C14H22N5O2+ MolecularWeight: 292.35678

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCCCCC3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCCCCC3

InChI

InChI=1S/C14H21N5O2/c1-16-12-11(13(20)17(2)14(16)21)19(9-15-12)10-18-7-5-3-4-6-8-18/h9H,3-8,10H2,1-2H3/p+1