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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1N3CC[NH2+]CC3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C18H22N6O2/c1-21-14-15(20-17(21)23-10-8-19-9-11-23)22(2)18(26)24(16(14)25)12-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3/p+1