1,3-dimethyl-7-[2-[2-(2-methylsulfonylphenyl)carbonylpyrazolidin-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-[2-(2-methylsulfonylphenyl)carbonylpyrazolidin-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxo-ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[2-[(2-methylsulfonylphenyl)-oxomethyl]-1-pyrazolidinyl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]purine-2,6-dione Traditional Name: 7-[2-keto-2-[2-(2-mesylbenzoyl)pyrazolidin-1-yl]ethyl]-1,3-dimethyl-xanthine Formula: C20H22N6O6S MolecularWeight: 474.49028

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCCN3C(=O)C4=CC=CC=C4S(=O)(=O)C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCCN3C(=O)C4=CC=CC=C4S(=O)(=O)C

InChI

InChI=1S/C20H22N6O6S/c1-22-17-16(19(29)23(2)20(22)30)24(12-21-17)11-15(27)25-9-6-10-26(25)18(28)13-7-4-5-8-14(13)33(3,31)32/h4-5,7-8,12H,6,9-11H2,1-3H3