[6-(heptan-4-ylamino)-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-(heptan-4-ylamino)-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [2-methyl-5-nitro-6-(1-propylbutylamino)pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-(heptan-4-ylamino)-2-methyl-5-nitro-4-pyrimidinyl] ester IUPAC Name: [6-(heptan-4-ylamino)-2-methyl-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-methyl-5-nitro-6-(1-propylbutylamino)pyrimidin-4-yl] ester Formula: C19H26N4O5S MolecularWeight: 422.49854

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC)NC1=C(C(=NC(=N1)C)OS(=O)(=O)C2=CC=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CCCC(CCC)NC1=C(C(=NC(=N1)C)OS(=O)(=O)C2=CC=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C19H26N4O5S/c1-5-7-15(8-6-2)22-18-17(23(24)25)19(21-14(4)20-18)28-29(26,27)16-11-9-13(3)10-12-16/h9-12,15H,5-8H2,1-4H3,(H,20,21,22)