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

Systemtic Name: 3-butyl-7-ethyl-8-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[5-(isobutylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[5-(isobutylamino)-1,3,4-thiadiazol-2-yl]thio]methyl]xanthine Formula: C18H27N7O2S2 MolecularWeight: 437.58268

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N7O2S2/c1-5-7-8-25-14-13(15(26)21-17(25)27)24(6-2)12(20-14)10-28-18-23-22-16(29-18)19-9-11(3)4/h11H,5-10H2,1-4H3,(H,19,22)(H,21,26,27)