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

Systemtic Name: 3,7-dimethyl-1-[3-(2-methylsulfonylbenzimidazol-1-yl)propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(2-methylsulfonylbenzimidazol-1-yl)propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-(2-methylsulfonyl-1-benzimidazolyl)propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(2-methylsulfonylbenzimidazol-1-yl)propyl]purine-2,6-dione Traditional Name: 1-[3-(2-mesylbenzimidazol-1-yl)propyl]-3,7-dimethyl-xanthine Formula: C18H20N6O4S MolecularWeight: 416.4542

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCN3C4=CC=CC=C4N=C3S(=O)(=O)C

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCN3C4=CC=CC=C4N=C3S(=O)(=O)C

InChI

InChI=1S/C18H20N6O4S/c1-21-11-19-15-14(21)16(25)24(18(26)22(15)2)10-6-9-23-13-8-5-4-7-12(13)20-17(23)29(3,27)28/h4-5,7-8,11H,6,9-10H2,1-3H3