O-Desethyl Dapagliflozin - Moligand™,≥98% , CAS No.864070-37-1

CAS: 864070-37-1 Cat. No.: B1330079 Peso molecular: 380.82 Número EC: 978-043-8 PubChem CID: 44580555

GRADE & PURITY Moligand™, ≥98%

Synonyms

SGLT2-IN-1 | O-Desethyl Dapagliflozin | Empagliflozin-4 | (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-hydroxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SGLT2-IN-1 | O-Desethyl Dapagliflozin | Empagliflozin-4 | (2S, 3R, 4R, 5S, 6R)-2-(4-Chloro-3-(4-hydroxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3, 4, 5-triol

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

SGLT2-IN-1 (Compound 5) is an inhibitor for sodium-dependent glucose cotransporter (SGLT2), with IC50 of 33 nM in CHO cells transfected with human SGLT2. SGLT2-IN-1 is selective for SGLT2 over SGLT1. SGLT2-IN-1 is an active metabolite of dapagliflozinacti

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl)O
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: ODQAIMBPQWETBE-FQBWVUSXSA-N
• INCHI: 1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1
• Isómeros SMILES: C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)O
• PubChem CID: 44580555
• Peso molecular: 380.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Diphenylmethanes Hexoses C-glycosyl compounds Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Oxanes Aryl chlorides Secondary alcohols 1,2-diols Oxacyclic compounds Dialkyl ethers Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Diphenylmethane - Hexose monosaccharide - C-glycosyl compound - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - 1,2-diol - Ether - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Polyol - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organochloride - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 380.800 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 380.103 Da
• Monoisotopic Mass: 380.103 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 1