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CAS 1809403-05-1

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Chemistry

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Also known as: Canagliflozin monohydrate, B2l6aes9xq, Canagliflozin hydrate, 1809403-05-1, D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, hydrate (1:1), (1s)-, Mfcd28975933

Molecular Formula

C₂₄H₂₇FO₆S

Molecular Weight

462.5 g/mol

InChI Key

RCCZPUWDQVUJAB-FVYJGOGTSA-N

FDA UNII

B2L6AES9XQ

A glucoside-derived SODIUM-GLUCOSE TRANSPORTER 2 inhibitor that stimulates urinary excretion of glucose by suppressing renal glucose reabsorption. It is used to manage BLOOD GLUCOSE levels in patients with TYPE 2 DIABETES.

1 2D Structure

CAS 1809403-05-1

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

RCCZPUWDQVUJAB-FVYJGOGTSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

B2L6AES9XQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene - T777973

2. Canagliflozin

3. Canagliflozin, Anhydrous

4. Invokana

2.3.2 Depositor-Supplied Synonyms

1. Canagliflozin Monohydrate

2. B2l6aes9xq

3. Canagliflozin Hydrate

4. 1809403-05-1

5. D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, Hydrate (1:1), (1s)-

6. Mfcd28975933

7. Unii-b2l6aes9xq

8. Schembl322059

9. Chembl4594217

10. Jnj-28431754; Ta 7284

11. (2s,3r,4r,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol Hemihydrate

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇FO₆S
Molecular Weight	462.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	462.15123791 g/mol
Monoisotopic Mass	462.15123791 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	574
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Sodium-Glucose Transporter 2 Inhibitors

Compounds that inhibit SODIUM-GLUCOSE TRANSPORTER 2. They lower blood sugar by preventing the reabsorption of glucose by the kidney and are used in the treatment of TYPE 2 DIABETES MELLITUS. (See all compounds classified as Sodium-Glucose Transporter 2 Inhibitors.)

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