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Tofogliflozin (hydrate)

CAT: 0931-T5016-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T5016-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1201913-82-7
Target
ROS, SGLT, Reactive Oxygen Species
Related Pathways
NF-κB, Immunology/Inflammation, GPCR/G Protein, Metabolism
Purity
0.9878
Bioactivity
Tofogliflozin hydrate (CSG-452 hydrate) is a potent and highly specific inhibitor of SGLT2, with an IC50 of 2.9 nM and Ki values of 2.9 nM, 14.9 nM, and 6.4 nM for human, rat, and mouse SGLT2, respectively.
Smiles
O.CCc1ccc(Cc2ccc3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)cc1
Molecular Formula
C22H28O7
Molecular Weight
404.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)-
CAS Number1201913-82-7
PubChem CID46908928
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate
Molecular FormulaC22H28O7
Molecular Weight404.5
Topological Polar Surface Area100
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity521
SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2.O
InChI
InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1
InChIKey
ZXOCGDDVNPDRIW-NHFZGCSJSA-N
Chemical Structure
2D Structure
2D structure of Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)-
CAS: 1201913-82-7
CID: 46908928
Formula: C22H28O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass404.18350323
Monoisotopic Mass404.18350323
Topological Polar Surface Area100 Ų
Heavy Atom Count29
Formal Charge0
Complexity521
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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