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

Systemtic Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-(3-phenylpropyl)xanthine Formula: C18H19N7O2S MolecularWeight: 397.45416

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CN1C=NN=C1SC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

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/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,21,26,27)