[1-(6-methylsulfanylpurin-9-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [1-(6-methylsulfanylpurin-9-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate Openeye Name: [1-(6-methylsulfanylpurin-9-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[6-(methylthio)-9-purinyl]-2-pyrrolidinyl]methyl ester IUPAC Name: [1-(6-methylsulfanylpurin-9-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[6-(methylthio)purin-9-yl]pyrrolidin-2-yl]methyl ester Formula: C18H21N5O3S2 MolecularWeight: 419.52104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCN2N3C=NC4=C3N=CN=C4SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCN2N3C=NC4=C3N=CN=C4SC

InChI

InChI=1S/C18H21N5O3S2/c1-13-5-7-15(8-6-13)28(24,25)26-10-14-4-3-9-22(14)23-12-21-16-17(23)19-11-20-18(16)27-2/h5-8,11-12,14H,3-4,9-10H2,1-2H3