1,3-dimethyl-7-phenethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-phenethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-phenethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-phenethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-phenethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C19H25N6O2+ MolecularWeight: 369.4408

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C19H24N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-8-14-6-4-3-5-7-14)18(21-16)24-12-9-20-10-13-24/h3-7,20H,8-13H2,1-2H3/p+1