3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]purine-2,6-dione Openeye Name: 3-butyl-7-isobutyl-8-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]purine-2,6-dione CAS Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propyl]purine-2,6-dione IUPAC Name: 3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]purine-2,6-dione Traditional Name: 3-butyl-7-isobutyl-8-[3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)propyl]xanthine Formula: C25H36N7O3+ MolecularWeight: 482.59844

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)CC(C)C

InChI

InChI=1S/C25H35N7O3/c1-4-5-12-31-23-22(24(34)28-25(31)35)32(17-18(2)3)20(27-23)9-10-21(33)30-15-13-29(14-16-30)19-8-6-7-11-26-19/h6-8,11,18H,4-5,9-10,12-17H2,1-3H3,(H,28,34,35)/p+1