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

Übersicht

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

Form:Solid

IC50& Target:SGLT2

Specifications

Synonyme

(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 |

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere 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
• Alternative CAS-Nummer: 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
    • Klasse Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Ebene5 Glycosyl compounds
          • Ebene6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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