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Dapagliflozin Impurity 173

CAT: 1299-RM-D160873-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D160873-01Size:10 mg
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CAS Number
1210040-47-3
Synonyms
(2S,3R,4S,5S,6R) -2- (4-chloro-3- (4-methoxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C21H25ClO7
Molecular Weight
424.87
Target Alternative Name
Dapagliflozin
Product Name Synonym
(2S,3R,4S,5S,6R) -2- (4-chloro-3- (4-methoxybenzyl) phenyl) -6- (hydroxymethyl) -2-methoxytetrahydro-2H-pyran-3,4,5-triol

Chemical Information

(2S,3R,4S,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
CAS Number1210040-47-3
PubChem CID59475969
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
Molecular FormulaC21H25ClO7
Molecular Weight424.9
XLogP1.8
Topological Polar Surface Area109
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity515
SMILES
COC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
InChI
InChI=1S/C21H25ClO7/c1-27-15-6-3-12(4-7-15)9-13-10-14(5-8-16(13)22)21(28-2)20(26)19(25)18(24)17(11-23)29-21/h3-8,10,17-20,23-26H,9,11H2,1-2H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey
DYLGLEOBMXYXGT-ADAARDCZSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
CAS: 1210040-47-3
CID: 59475969
Formula: C21H25ClO7
MW: 424.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.9
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass424.1288808
Monoisotopic Mass424.1288808
Topological Polar Surface Area109 Ų
Heavy Atom Count29
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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