1,3-dimethyl-7-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]ethyl]xanthine Formula: C17H18N8O2S MolecularWeight: 398.44222

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=NN=C(N3C)C4=CC=NC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=NN=C(N3C)C4=CC=NC=C4

InChI

InChI=1S/C17H18N8O2S/c1-22-13(11-4-6-18-7-5-11)20-21-16(22)28-9-8-25-10-19-14-12(25)15(26)24(3)17(27)23(14)2/h4-7,10H,8-9H2,1-3H3