(3R,5R,6E)-7-{4-(4-Fluorophenyl)-6-Isopropyl-2-[Methyl(Methylsulfonyl)Amino]-5-Pyrimidinyl}-3,5-Dihydroxy-6-Heptenoic Acid

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Formula C22H28FN3O6S
IUPAC Name (e,3r,5r)-7-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid
Molecular Mass 481.538 g·mol−1
Heat of Formation -1155.0 ± 16.7 kJ·mol−1
Dipole Moment 5.92 ± 1.08 D
Volume 553.81 Å 3
Surface Area 436.6 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 2.40 ± eV
Point Group Symmetry C1
Synonyms
  • (e,3r,5r)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonyl-amino)-6-propan-2-yl-pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid
  • (e,3r,5r)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(mesyl-methyl-amino)pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid
  • (e,3r,5r)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(methyl-methylsulfonyl-amino)pyrimidin-5-yl]-3,5-dihydroxy-hept-6-enoic acid
  • (e,3r,5r)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(methyl-methylsulfonylamino)-5-pyrimidinyl]-3,5-dihydroxyhept-6-enoic acid
  • 6-heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, (3r,5s,6e)
  • 6-heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, (3r,5s,6e)-
CAS Number(s)
  • 287714-41-4
InChIKey BPRHUIZQVSMCRT-YXWZHEERSA-N
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