(6-azanyl-2-pentylsulfanyl-pyrimidin-4-yl) 4-methylbenzenesulfonate

Systemtic Name: (6-azanyl-2-pentylsulfanyl-pyrimidin-4-yl) 4-methylbenzenesulfonate Openeye Name: (6-amino-2-pentylsulfanyl-pyrimidin-4-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-amino-2-(pentylthio)-4-pyrimidinyl] ester IUPAC Name: (6-amino-2-pentylsulfanylpyrimidin-4-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-amino-2-(amylthio)pyrimidin-4-yl] ester Formula: C16H21N3O3S2 MolecularWeight: 367.48624

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC(=CC(=N1)OS(=O)(=O)C2=CC=C(C=C2)C)N

Isomeric SMILES

CCCCCSC1=NC(=CC(=N1)OS(=O)(=O)C2=CC=C(C=C2)C)N

InChI

InChI=1S/C16H21N3O3S2/c1-3-4-5-10-23-16-18-14(17)11-15(19-16)22-24(20,21)13-8-6-12(2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19)