1,3,7-trimethyl-8-[[4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[[4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione Openeye Name: 8-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,7-trimethyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[[4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]purine-2,6-dione IUPAC Name: 8-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,7-trimethylpurine-2,6-dione Traditional Name: 8-[(4-benzyl-1,2,4-triazol-3-yl)thio]-1,3,7-trimethyl-xanthine Formula: C17H17N7O2S MolecularWeight: 383.42758

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SC3=NN=CN3CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SC3=NN=CN3CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C17H17N7O2S/c1-21-12-13(22(2)17(26)23(3)14(12)25)19-15(21)27-16-20-18-10-24(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3