1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(2-oxidanylidenepropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(2-oxidanylidenepropyl)purine-2,6-dione Openeye Name: 7-acetonyl-1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-methyl-1-piperazine-1,4-diiumyl)methyl]-7-(2-oxopropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(2-oxopropyl)purine-2,6-dione Traditional Name: 7-acetonyl-1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]xanthine Formula: C16H26N6O3+2 MolecularWeight: 350.41604

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC[NH+](CC3)C

Isomeric SMILES

CC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC[NH+](CC3)C

InChI

InChI=1S/C16H24N6O3/c1-11(23)9-22-12(10-21-7-5-18(2)6-8-21)17-14-13(22)15(24)20(4)16(25)19(14)3/h5-10H2,1-4H3/p+2