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

Systemtic Name: 3-methyl-7-phenethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-phenethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C18H23N6O2+ MolecularWeight: 355.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C18H22N6O2/c1-22-15-14(16(25)21-18(22)26)24(10-7-13-5-3-2-4-6-13)17(20-15)23-11-8-19-9-12-23/h2-6,19H,7-12H2,1H3,(H,21,25,26)/p+1