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Canagliflozin hydroperoxy Impurity

CAT: 1299-RM-C182583-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182583-01Size:10 mg
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CAS Number
2247196-28-5
Synonyms
(2S,3R,4R,5S,6R) -2- (3- ((5- (4-fluorophenyl) thiophen-2-yl) (hydroperoxy) methyl) -4- methylphenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C24H25FO7S
Molecular Weight
476.53
Target Alternative Name
Canagliflozin
Product Name Synonym
(2S,3R,4R,5S,6R) -2- (3- ((5- (4-fluorophenyl) thiophen-2-yl) (hydroperoxy) methyl) -4- methylphenyl) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

(2S,3R,4R,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)(hydroperoxy)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS Number2247196-28-5
PubChem CID129209050
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroperoxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC24H25FO7S
Molecular Weight476.5
XLogP2.2
Topological Polar Surface Area148
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity622
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C3=CC=C(S3)C4=CC=C(C=C4)F)OO
InChI
InChI=1S/C24H25FO7S/c1-12-2-3-14(23-22(29)21(28)20(27)17(11-26)31-23)10-16(12)24(32-30)19-9-8-18(33-19)13-4-6-15(25)7-5-13/h2-10,17,20-24,26-30H,11H2,1H3/t17-,20-,21+,22-,23+,24?/m1/s1
InChIKey
DWWYQBSWKAFXLP-QMXMBZCNSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4R,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)(hydroperoxy)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS: 2247196-28-5
CID: 129209050
Formula: C24H25FO7S
MW: 476.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP32.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass476.13050247
Monoisotopic Mass476.13050247
Topological Polar Surface Area148 Ų
Heavy Atom Count33
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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