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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Openeye Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,2,4-triazol-3-yl)thio]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-[(4-methyl-1,2,4-triazol-3-yl)thio]xanthine Formula: C17H17N7O2S MolecularWeight: 383.42758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NN=CN4C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NN=CN4C)N(C(=O)NC3=O)C

InChI

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