1,3-dimethyl-7-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C18H23N6O2+ MolecularWeight: 355.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

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