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

Systemtic Name: 1,3-dimethyl-7-[(2R)-2-oxidanyl-3-(4-phenylpiperazin-1-ium-1-yl)propyl]purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-ium-1-yl)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(4-phenyl-1-piperazin-1-iumyl)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-ium-1-yl)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-ium-1-yl)propyl]-1,3-dimethyl-xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O3/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)13-16(27)12-24-8-10-25(11-9-24)15-6-4-3-5-7-15/h3-7,14,16,27H,8-13H2,1-2H3/p+1/t16-/m0/s1