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

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 7-isobutyl-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-methylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 7-isobutyl-1,3-dimethyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]xanthine Formula: C17H30N6O2+2 MolecularWeight: 350.4591

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H28N6O2/c1-12(2)10-23-13(11-22-8-6-19(3)7-9-22)18-15-14(23)16(24)21(5)17(25)20(15)4/h12H,6-11H2,1-5H3/p+2