3,7-dimethyl-1-[3-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]propyl]purine-2,6-dione Openeye Name: 1-[3-(2-isobutylsulfanylbenzimidazol-1-yl)propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[2-(2-methylpropylthio)-1-benzimidazolyl]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]propyl]purine-2,6-dione Traditional Name: 1-[3-[2-(isobutylthio)benzimidazol-1-yl]propyl]-3,7-dimethyl-xanthine Formula: C21H26N6O2S MolecularWeight: 426.53514

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=NC2=CC=CC=C2N1CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC(C)CSC1=NC2=CC=CC=C2N1CCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H26N6O2S/c1-14(2)12-30-20-23-15-8-5-6-9-16(15)26(20)10-7-11-27-19(28)17-18(22-13-24(17)3)25(4)21(27)29/h5-6,8-9,13-14H,7,10-12H2,1-4H3