3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(phenylmethyl)-5H-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(phenylmethyl)-5H-purin-7-ium-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-(phenylmethyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5H-purin-7-ium-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-5H-purin-7-ium-2,6-quinone Formula: C16H16N7O2S+ MolecularWeight: 370.40894

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CC4=CC=CC=C4

Isomeric SMILES

CN1C=NN=C1SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CC4=CC=CC=C4

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/h3-7,9,11H,8H2,1-2H3/p+1