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

Systemtic Name: 3-butyl-8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-7-methyl-xanthine Formula: C19H25N7O2S MolecularWeight: 415.5125

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)C5CC5)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)C5CC5)C

InChI

InChI=1S/C19H25N7O2S/c1-3-4-9-25-16-14(17(27)21-18(25)28)24(2)13(20-16)10-29-19-23-22-15(11-5-6-11)26(19)12-7-8-12/h11-12H,3-10H2,1-2H3,(H,21,27,28)