1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-[(2R)-3-oxidanylidenebutan-2-yl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-[(2R)-3-oxidanylidenebutan-2-yl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(1R)-1-methyl-2-oxo-propyl]-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-methyl-1-piperazin-4-iumyl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione Traditional Name: 7-[(1R)-2-keto-1-methyl-propyl]-1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]xanthine Formula: C17H27N6O3+ MolecularWeight: 363.43468

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CC[NH+](CC3)C

Isomeric SMILES

C[C@H](C(=O)C)N1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CC[NH+](CC3)C

InChI

InChI=1S/C17H26N6O3/c1-11(12(2)24)23-13(10-22-8-6-19(3)7-9-22)18-15-14(23)16(25)21(5)17(26)20(15)4/h11H,6-10H2,1-5H3/p+1/t11-/m1/s1