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

Systemtic Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]xanthine Formula: C16H15N7O2S MolecularWeight: 369.401

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CN1C=NN=C1SC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C16H15N7O2S/c1-21-9-17-20-16(21)26-15-18-12-11(13(24)19-14(25)22(12)2)23(15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,19,24,25)