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

Systemtic Name: 3-methyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-[(2R)-3-oxidanylidenebutan-2-yl]purine-2,6-dione Openeye Name: 3-methyl-7-[(1R)-1-methyl-2-oxo-propyl]-8-[(4-methylpiperazin-4-ium-1-yl)methyl]purine-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1-piperazin-4-iumyl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione IUPAC Name: 3-methyl-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]-3-methyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]xanthine Formula: C16H25N6O3+ MolecularWeight: 349.4081

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H24N6O3/c1-10(11(2)23)22-12(9-21-7-5-19(3)6-8-21)17-14-13(22)15(24)18-16(25)20(14)4/h10H,5-9H2,1-4H3,(H,18,24,25)/p+1/t10-/m1/s1