3-methyl-8-piperazin-4-ium-1-yl-7-propan-2-yl-purine-2,6-dione

Systemtic Name: 3-methyl-8-piperazin-4-ium-1-yl-7-propan-2-yl-purine-2,6-dione Openeye Name: 7-isopropyl-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-8-(1-piperazin-4-iumyl)-7-propan-2-ylpurine-2,6-dione IUPAC Name: 3-methyl-8-piperazin-4-ium-1-yl-7-propan-2-ylpurine-2,6-dione Traditional Name: 7-isopropyl-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C13H21N6O2+ MolecularWeight: 293.34484

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)N1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H20N6O2/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18/h8,14H,4-7H2,1-3H3,(H,16,20,21)/p+1