3,7-dimethyl-1-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione Traditional Name: 1-[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]-3,7-dimethyl-xanthine Formula: C18H22N7O3+ MolecularWeight: 384.41238

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C18H21N7O3/c1-21-12-20-16-15(21)17(27)25(18(28)22(16)2)11-14(26)24-9-7-23(8-10-24)13-5-3-4-6-19-13/h3-6,12H,7-11H2,1-2H3/p+1