3-[6-methyl-4-oxidanylidene-2-[1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl]sulfanyl-1H-pyrimidin-5-yl]propanoic acid

Systemtic Name: 3-[6-methyl-4-oxidanylidene-2-[1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl]sulfanyl-1H-pyrimidin-5-yl]propanoic acid Openeye Name: 3-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-2-oxo-ethyl]sulfanyl-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid CAS Name: 3-[2-[[1-[4-(benzenesulfonyl)-1-piperazinyl]-1-oxopropan-2-yl]thio]-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid IUPAC Name: 3-[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-6-methyl-4-oxo-1H-pyrimidin-5-yl]propanoic acid Traditional Name: 3-[2-[[2-(4-besylpiperazino)-2-keto-1-methyl-ethyl]thio]-4-keto-6-methyl-1H-pyrimidin-5-yl]propionic acid Formula: C21H26N4O6S2 MolecularWeight: 494.58434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SC(C)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)CCC(=O)O

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SC(C)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)CCC(=O)O

InChI

InChI=1S/C21H26N4O6S2/c1-14-17(8-9-18(26)27)19(28)23-21(22-14)32-15(2)20(29)24-10-12-25(13-11-24)33(30,31)16-6-4-3-5-7-16/h3-7,15H,8-13H2,1-2H3,(H,26,27)(H,22,23,28)