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

Systemtic Name: 1-[3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[[4-cyclopropyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[4-cyclopropyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]propyl]-3,7-dimethyl-xanthine Formula: C20H22N8O2S MolecularWeight: 438.50608

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=C(N3C4CC4)C5=CC=NC=C5

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=C(N3C4CC4)C5=CC=NC=C5

InChI

InChI=1S/C20H22N8O2S/c1-25-12-22-17-15(25)18(29)27(20(30)26(17)2)10-3-11-31-19-24-23-16(28(19)14-4-5-14)13-6-8-21-9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3