3,7-dimethyl-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[2-oxo-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]ethyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione Traditional Name: 1-[2-keto-2-(4-tosyl-1,4-diazepan-1-yl)ethyl]-3,7-dimethyl-xanthine Formula: C21H26N6O5S MolecularWeight: 474.53334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H26N6O5S/c1-15-5-7-16(8-6-15)33(31,32)26-10-4-9-25(11-12-26)17(28)13-27-20(29)18-19(22-14-23(18)2)24(3)21(27)30/h5-8,14H,4,9-13H2,1-3H3