3,7-dimethyl-1-[3-(phenylmethylsulfanyl)propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(phenylmethylsulfanyl)propyl]purine-2,6-dione Openeye Name: 1-(3-benzylsulfanylpropyl)-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-(phenylmethylthio)propyl]purine-2,6-dione IUPAC Name: 1-(3-benzylsulfanylpropyl)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-(benzylthio)propyl]-3,7-dimethyl-xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20N4O2S/c1-19-12-18-15-14(19)16(22)21(17(23)20(15)2)9-6-10-24-11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3