3,7-dimethyl-1-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4-phenyl-1,2,4-triazol-3-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(4-phenyl-1,2,4-triazol-3-yl)thio]propyl]xanthine Formula: C18H19N7O2S MolecularWeight: 397.45416

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=CN3C4=CC=CC=C4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=CN3C4=CC=CC=C4

InChI

InChI=1S/C18H19N7O2S/c1-22-11-19-15-14(22)16(26)24(18(27)23(15)2)9-6-10-28-17-21-20-12-25(17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3