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

Systemtic Name: 3-butyl-8-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]thio]methyl]-7-methyl-xanthine Formula: C16H21N7O2S2 MolecularWeight: 407.51364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(S3)NC4CC4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(S3)NC4CC4)C

InChI

InChI=1S/C16H21N7O2S2/c1-3-4-7-23-12-11(13(24)19-15(23)25)22(2)10(18-12)8-26-16-21-20-14(27-16)17-9-5-6-9/h9H,3-8H2,1-2H3,(H,17,20)(H,19,24,25)