3,7-dimethyl-1-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]thio]propyl]xanthine Formula: C16H17N7O2S2 MolecularWeight: 403.48188

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NNC(=N3)C4=CC=CS4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NNC(=N3)C4=CC=CS4

InChI

InChI=1S/C16H17N7O2S2/c1-21-9-17-13-11(21)14(24)23(16(25)22(13)2)6-4-8-27-15-18-12(19-20-15)10-5-3-7-26-10/h3,5,7,9H,4,6,8H2,1-2H3,(H,18,19,20)