[3-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-yl-pyrimidin-5-yl]-3,5-bis(oxidanyl)hept-6-enoate

Systemtic Name: [3-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-yl-pyrimidin-5-yl]-3,5-bis(oxidanyl)hept-6-enoate Openeye Name: [3-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoate CAS Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-yl-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid [3-(nitrooxymethyl)phenyl] ester IUPAC Name: [3-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate Traditional Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[mesyl(methyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid [3-(nitrooxymethyl)phenyl] ester Formula: C29H33FN4O9S MolecularWeight: 632.657123

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-])O)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

Isomeric SMILES

CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-])O)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

InChI

InChI=1S/C29H33FN4O9S/c1-18(2)27-25(28(20-8-10-21(30)11-9-20)32-29(31-27)33(3)44(4,40)41)13-12-22(35)15-23(36)16-26(37)43-24-7-5-6-19(14-24)17-42-34(38)39/h5-14,18,22-23,35-36H,15-17H2,1-4H3/b13-12+/t22-,23-/m1/s1