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1422619-13-3 | 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3-hydroxy-5-oxo-, (3R,6E)-
CAS No: 1422619-13-3 Catalog No: AG001I2R MDL No:
Product Description
Catalog Number:
AG001I2R
Chemical Name:
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3-hydroxy-5-oxo-, (3R,6E)-
CAS Number:
1422619-13-3
Molecular Formula:
C22H26FN3O6S
Molecular Weight:
479.5217
IUPAC Name:
(E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoic acid
InChI:
InChI=1S/C22H26FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,17,28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t17-/m1/s1
InChI Key:
SGVASDMKSZUTTN-OAGJVSPASA-N
SMILES:
O=C(C[C@H](CC(=O)O)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
479.153g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
479.523g/mol
Monoisotopic Mass:
479.153g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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