7-(3,3-dimethyl-2-oxidanylidene-butyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 7-(3,3-dimethyl-2-oxidanylidene-butyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-(3,3-dimethyl-2-oxo-butyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(2-keto-3,3-dimethyl-butyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C24H33N6O3+ MolecularWeight: 453.55722

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C24H32N6O3/c1-24(2,3)18(31)15-30-19(25-21-20(30)22(32)27(5)23(33)26(21)4)16-28-11-13-29(14-12-28)17-9-7-6-8-10-17/h6-10H,11-16H2,1-5H3/p+1