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

Systemtic Name: 3-butyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-7-propyl-xanthine Formula: C16H22N6O2S2 MolecularWeight: 394.51488

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(S3)C)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(S3)C)CCC

InChI

InChI=1S/C16H22N6O2S2/c1-4-6-8-22-13-12(14(23)18-15(22)24)21(7-5-2)11(17-13)9-25-16-20-19-10(3)26-16/h4-9H2,1-3H3,(H,18,23,24)