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

Systemtic Name: 3,7-dimethyl-1-[3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 1-[3-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 1-[3-[[4-allyl-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(N3CC=C)C4=CC=NC=C4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NN=C(N3CC=C)C4=CC=NC=C4

InChI

InChI=1S/C20H22N8O2S/c1-4-10-27-16(14-6-8-21-9-7-14)23-24-19(27)31-12-5-11-28-18(29)15-17(22-13-25(15)2)26(3)20(28)30/h4,6-9,13H,1,5,10-12H2,2-3H3