1,3-dimethyl-7-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[(6-methyl-1H-benzimidazol-2-yl)thio]ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-[2-[(6-methyl-1H-benzimidazol-2-yl)thio]ethyl]xanthine Formula: C17H18N6O2S MolecularWeight: 370.42882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(N2)SCCN3C=NC4=C3C(=O)N(C(=O)N4C)C

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(N2)SCCN3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C17H18N6O2S/c1-10-4-5-11-12(8-10)20-16(19-11)26-7-6-23-9-18-14-13(23)15(24)22(3)17(25)21(14)2/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)