3-butyl-8-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxidanylidene-propyl]-7-pentyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxidanylidene-propyl]-7-pentyl-purine-2,6-dione Openeye Name: 3-butyl-8-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-propyl]-7-pentyl-purine-2,6-dione CAS Name: 3-butyl-8-[3-(4-methylsulfonyl-1-piperazinyl)-3-oxopropyl]-7-pentylpurine-2,6-dione IUPAC Name: 3-butyl-8-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-3-butyl-8-[3-keto-3-(4-mesylpiperazino)propyl]xanthine Formula: C22H36N6O5S MolecularWeight: 496.62344

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)N3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)N3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C22H36N6O5S/c1-4-6-8-12-27-17(9-10-18(29)25-13-15-26(16-14-25)34(3,32)33)23-20-19(27)21(30)24-22(31)28(20)11-7-5-2/h4-16H2,1-3H3,(H,24,30,31)