2-[[6-(3-ethoxycarbonyl-5-methyl-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid

Systemtic Name: 2-[[6-(3-ethoxycarbonyl-5-methyl-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Openeye Name: 2-[[6-(3-ethoxycarbonyl-5-methyl-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid CAS Name: 2-[[6-(3-ethoxycarbonyl-5-methylphenoxy)-2-methylsulfonyl-5-nitro-4-pyrimidinyl]amino]-3-(4-sulfonyl-1-cyclohexa-1,5-dienyl)propanoic acid IUPAC Name: 2-[[6-(3-ethoxycarbonyl-5-methylphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Traditional Name: 2-[[6-(3-carbethoxy-5-methyl-phenoxy)-2-mesyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propionic acid Formula: C24H24N4O11S2 MolecularWeight: 608.59756

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NC(CC3=CCC(=S(=O)=O)C=C3)C(=O)O)S(=O)(=O)C)C

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NC(CC3=CCC(=S(=O)=O)C=C3)C(=O)O)S(=O)(=O)C)C

InChI

InChI=1S/C24H24N4O11S2/c1-4-38-23(31)15-9-13(2)10-16(12-15)39-21-19(28(32)33)20(26-24(27-21)41(3,36)37)25-18(22(29)30)11-14-5-7-17(8-6-14)40(34)35/h5-7,9-10,12,18H,4,8,11H2,1-3H3,(H,29,30)(H,25,26,27)