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Canagliflozin Hydrate

CAT: 0572-TRC-C175259-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C175259-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1869942-80-2
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O.Cc1ccc(cc1Cc2ccc(s2)c3ccc(F)cc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
Molecular Formula
C24 H25 F O5 S . x(H2O)
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Canagliflozin monohydrate
CAS Number1869942-80-2
PubChem CID66653479
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
Molecular FormulaC24H27FO6S
Molecular Weight462.5
Topological Polar Surface Area119
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity574
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O
InChI
InChI=1S/C24H25FO5S.H2O/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t19-,21-,22+,23-,24+;/m1./s1
InChIKey
RCCZPUWDQVUJAB-FVYJGOGTSA-N
Chemical Structure
2D Structure
2D structure of Canagliflozin monohydrate
CAS: 1869942-80-2
CID: 66653479
Formula: C24H27FO6S
MW: 462.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass462.15123791
Monoisotopic Mass462.15123791
Topological Polar Surface Area119 Ų
Heavy Atom Count32
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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