1,3-dimethyl-7-[2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxo-ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione Traditional Name: 7-[2-keto-2-[4-(6-mesyl-1,3-benzothiazol-2-yl)piperazino]ethyl]-1,3-dimethyl-xanthine Formula: C21H23N7O5S2 MolecularWeight: 517.58122

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCN(CC3)C4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCN(CC3)C4=NC5=C(S4)C=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C21H23N7O5S2/c1-24-18-17(19(30)25(2)21(24)31)28(12-22-18)11-16(29)26-6-8-27(9-7-26)20-23-14-5-4-13(35(3,32)33)10-15(14)34-20/h4-5,10,12H,6-9,11H2,1-3H3