1,3,7-trimethyl-8-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Openeye Name: 8-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,7-trimethyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Traditional Name: 8-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)thio]-1,3,7-trimethyl-xanthine Formula: C14H17N7O2S MolecularWeight: 347.39548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1CC=C)SC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1=NN=C(N1CC=C)SC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C14H17N7O2S/c1-6-7-21-8(2)16-17-13(21)24-12-15-10-9(18(12)3)11(22)20(5)14(23)19(10)4/h6H,1,7H2,2-5H3