3,7-dimethyl-1-[3-[(4-methylsulfanylphenyl)methylsulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(4-methylsulfanylphenyl)methylsulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(4-methylsulfanylphenyl)methylsulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[[4-(methylthio)phenyl]methylthio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(4-methylsulfanylphenyl)methylsulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[[4-(methylthio)benzyl]thio]propyl]xanthine Formula: C18H22N4O2S2 MolecularWeight: 390.52288

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC=C(C=C3)SC

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSCC3=CC=C(C=C3)SC

InChI

InChI=1S/C18H22N4O2S2/c1-20-12-19-16-15(20)17(23)22(18(24)21(16)2)9-4-10-26-11-13-5-7-14(25-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3