[3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate

Systemtic Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Openeye Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [3-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester Formula: C18H23N3O3S2 MolecularWeight: 393.52352

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)OC1=CC=CC(=C1)NC2=NC(=NC3=C2CCC3)SC

Isomeric SMILES

CCCCS(=O)(=O)OC1=CC=CC(=C1)NC2=NC(=NC3=C2CCC3)SC

InChI

InChI=1S/C18H23N3O3S2/c1-3-4-11-26(22,23)24-14-8-5-7-13(12-14)19-17-15-9-6-10-16(15)20-18(21-17)25-2/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,19,20,21)