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

Systemtic Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Openeye Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione Traditional Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-quinone Formula: C18H20N7O2S+ MolecularWeight: 398.4621

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C=NN=C1SC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CCCC4=CC=CC=C4

InChI

InChI=1S/C18H19N7O2S/c1-23-11-19-22-18(23)28-17-20-14-13(15(26)21-16(27)24(14)2)25(17)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3/p+1