1,3,7-trimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3,7-trimethyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3,7-trimethyl-xanthine Formula: C19H25N6O2+ MolecularWeight: 369.4408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C19H24N6O2/c1-21-15-16(22(2)19(27)23(3)17(15)26)20-18(21)25-11-9-24(10-12-25)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3/p+1