Canagliflozin hemihydrate - 10mM in DMSO , CAS No.928672-86-0

CAS: 928672-86-0 Cat. No.: C426963 Molecular Weight: 907.05 EC Number: 620-201-2 PubChem CID: 24997615

GRADE & PURITY 10mM in DMSO

Synonyms

canagliflozin hemihydrate|928672-86-0|Invokana|Canagliflozin hydrate|Cagliflozin hemihydrate|CHEBI:73272|0SAC974Z85|JNJ-24831754-ZAE|JNJ-28431754-AAA|(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate|Canag

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

canagliflozin hemihydrate | 928672-86-0 | Invokana | Canagliflozin hydrate | Cagliflozin hemihydrate | CHEBI:73272 | 0SAC974Z85 | JNJ-24831754-ZAE | JNJ-28431754-AAA | (1S)-1, 5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate | Canag

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• 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.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
• 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
• InChIKey: VHOFTEAWFCUTOS-TUGBYPPCSA-N
• INCHI: 1S/2C24H25FO5S.H2O/c2*1-13-2-3-15(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*2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t2*19-,21-,22+,23-,24+;/m11./s1
• 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.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
• PubChem CID: 24997615
• Molecular Weight: 907.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses C-glycosyl compounds Toluenes 2,5-disubstituted thiophenes Fluorobenzenes Aryl fluorides Oxanes Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenolic glycoside - Hexose monosaccharide - C-glycosyl compound - Fluorobenzene - Halobenzene - Toluene - 2,5-disubstituted thiophene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Heteroaromatic compound - Thiophene - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Polyol - Organoheterocyclic compound - Alcohol - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• External Descriptors: hydrate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (1 Activities)

Discover Target: SLC5A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Slc5a2 Sodium/glucose cotransporter 2 (17 Activities)

Discover Target: Slc5a2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 907.000 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 10
• Exact Mass: 906.292 Da
• Monoisotopic Mass: 906.292 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 574.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3