[6-[bis(2-methoxyethyl)amino]-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[bis(2-methoxyethyl)amino]-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[bis(2-methoxyethyl)amino]-2-methyl-5-nitro-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[bis(2-methoxyethyl)amino]-2-methyl-5-nitro-4-pyrimidinyl] ester IUPAC Name: [6-[bis(2-methoxyethyl)amino]-2-methyl-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[bis(2-methoxyethyl)amino]-2-methyl-5-nitro-pyrimidin-4-yl] ester Formula: C18H24N4O7S MolecularWeight: 440.47076

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2[N+](=O)[O-])N(CCOC)CCOC)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2[N+](=O)[O-])N(CCOC)CCOC)C

InChI

InChI=1S/C18H24N4O7S/c1-13-5-7-15(8-6-13)30(25,26)29-18-16(22(23)24)17(19-14(2)20-18)21(9-11-27-3)10-12-28-4/h5-8H,9-12H2,1-4H3