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

Systemtic Name: 1,3-dimethyl-7-[(2R)-2-oxidanyl-3-[4-(3-phenylsulfanylpropyl)piperazin-4-ium-1-yl]propyl]purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-4-ium-1-yl]propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-[4-[3-(phenylthio)propyl]-1-piperazin-4-iumyl]propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-4-ium-1-yl]propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-[4-[3-(phenylthio)propyl]piperazin-4-ium-1-yl]propyl]-1,3-dimethyl-xanthine Formula: C23H33N6O3S+ MolecularWeight: 473.61152

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CC[NH+](CC3)CCCSC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@@H](CN3CC[NH+](CC3)CCCSC4=CC=CC=C4)O

InChI

InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3/p+1/t18-/m1/s1