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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(m-tolylmethyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-5H-purin-7-ium-2,6-quinone Formula: C17H17N6O2S2+ MolecularWeight: 401.48588

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=NN=C(S4)C

Isomeric SMILES

CC1=CC(=CC=C1)C[N+]2=C(N=C3C2C(=O)NC(=O)N3C)SC4=NN=C(S4)C

InChI

InChI=1S/C17H16N6O2S2/c1-9-5-4-6-11(7-9)8-23-12-13(22(3)15(25)19-14(12)24)18-16(23)27-17-21-20-10(2)26-17/h4-7,12H,8H2,1-3H3/p+1