1,3-dimethyl-7-[2-(2-pyridin-1-ium-3-ylpiperidin-1-ium-1-yl)ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-(2-pyridin-1-ium-3-ylpiperidin-1-ium-1-yl)ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-(2-pyridin-1-ium-3-ylpiperidin-1-ium-1-yl)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[2-(3-pyridin-1-iumyl)-1-piperidin-1-iumyl]ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-(2-pyridin-1-ium-3-ylpiperidin-1-ium-1-yl)ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-(2-pyridin-1-ium-3-ylpiperidin-1-ium-1-yl)ethyl]xanthine Formula: C19H26N6O2+2 MolecularWeight: 370.44874

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC[NH+]3CCCCC3C4=C[NH+]=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC[NH+]3CCCCC3C4=C[NH+]=CC=C4

InChI

InChI=1S/C19H24N6O2/c1-22-17-16(18(26)23(2)19(22)27)25(13-21-17)11-10-24-9-4-3-7-15(24)14-6-5-8-20-12-14/h5-6,8,12-13,15H,3-4,7,9-11H2,1-2H3/p+2