3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)thio]methyl]-7-methyl-xanthine Formula: C17H23N7O2S MolecularWeight: 389.47522

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4CC4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4CC4)C

InChI

InChI=1S/C17H23N7O2S/c1-4-5-8-24-14-12(15(25)19-16(24)26)22(2)11(18-14)9-27-17-21-20-13(23(17)3)10-6-7-10/h10H,4-9H2,1-3H3,(H,19,25,26)