Dapagliflozin-d5 - ≥98% , CAS No.1204219-80-6

CAS: 1204219-80-6 Cat. No.: D657036

GRADE & PURITY ≥98%

Synonyms

(1S)-1,5-Anhydro-1-[4-chloro-3-({4-[(~2~H_5_)ethyloxy]phenyl}methyl)phenyl]-D-glucitol | AKOS040732921 | (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol | DTXSID50668210 | F82099 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Dapagliflozin-d 5 is a deuterium labeled Dapagliflozin. Dapagliflozin is a competitive SGLT2 inhibitor.

Form:Solid

IC50& Target:SGLT2

Specifications

Sinónimos

(1S)-1, 5-Anhydro-1-[4-chloro-3-({4-[(~2~H_5_)ethyloxy]phenyl}methyl)phenyl]-D-glucitol | AKOS040732921 | (2S, 3R, 4R, 5S, 6R)-2-[4-chloro-3-[[4-(1, 1, 2, 2, 2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3, 4, 5-triol | DTXSID50668210 | F82099 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: JVHXJTBJCFBINQ-CAXKFZQOSA-N
• INCHI: 1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1/i1D3,2D2
• Isómeros SMILES: [2H]C([2H])([2H])C([2H])([2H])OC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
• CAS alternativo: 1204219-80-6
• Reaxy-Rn: 21800523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21800523&ln=

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 Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Oxanes Aryl chlorides 1,2-diols Secondary alcohols Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Diphenylmethane - Hexose monosaccharide - C-glycosyl compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Polyol - Hydrocarbon derivative - Primary alcohol - Organohalogen compound - Organochloride - 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

Objetivos asociados (humanos)

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)

Objetivos asociados (no humanos)

Slc5a1 Sodium/glucose cotransporter 1 (11 Activities)

Discover Target: Slc5a1

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

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

Canis familiaris (36305 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 413.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 413.165 Da
• Monoisotopic Mass: 413.165 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 472.000
• Isotope Atom Count: 5
• 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