Canagliflozin hemihydrate , Sodium/glucose cotransporter 2 inhibitor, CAS No.1809403-05-1, Sodium/glucose cotransporter 2 inhibitor

CAS: 1809403-05-1 Cat. No.: C671241 Molecular Weight: 462.5

Synonyms

Canagliflozin monohydrate | MFCD28975933 | Canagliflozin hydrate | JNJ-28431754; TA 7284 | UNII-B2L6AES9XQ | CHEMBL4594217 | D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, hydrate (1:1), (1S)- | B2L6AES9XQ | SCHEMB

Storage

Room temperature

Specifications

Synonyms

Canagliflozin monohydrate | MFCD28975933 | Canagliflozin hydrate | JNJ-28431754; TA 7284 | UNII-B2L6AES9XQ | CHEMBL4594217 | D-Glucitol, 1, 5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, hydrate (1:1), (1S)- | B2L6AES9XQ | SCHEMB

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Sodium/glucose cotransporter 2 inhibitor

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.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: RCCZPUWDQVUJAB-FVYJGOGTSA-N
• 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
• 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
• Molecular Weight: 462.5
• Reaxy-Rn: 28928140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28928140&ln=

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 Fluorobenzenes 2,5-disubstituted thiophenes Oxanes Aryl fluorides Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - C-glycosyl compound - 2,5-disubstituted thiophene - Toluene - Halobenzene - Fluorobenzene - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Thiophene - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organofluoride - Organohalogen compound - Alcohol - 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: Not available

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