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137234-71-0 | Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R,4S)-, compd. with (αR,βS)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)
CAS No: 137234-71-0 Catalog No: AG0012YX MDL No:
Product Description
Catalog Number:
AG0012YX
Chemical Name:
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R,4S)-, compd. with (αR,βS)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)
CAS Number:
137234-71-0
Molecular Formula:
C26H30F3N5O5S
Molecular Weight:
581.6071
IUPAC Name:
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
InChI:
InChI=1S/C16H14F3N5O.C10H16O4S/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7-10,25H,6H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t10-,16+;7?,10-/m00/s1
InChI Key:
AMYMCJHOGKVJHB-YAXAZOLQSA-N
SMILES:
O=C1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C.Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O
Properties
Complexity:
852
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
581.192g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
581.611g/mol
Monoisotopic Mass:
581.192g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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