Cedazuridine - Moligand™, ≥98% , Cytidine deaminase inhibitor, CAS No.1141397-80-9, Cytidine deaminase inhibitor

CAS: 1141397-80-9 Cat. No.: C608440 Molecular Weight: 268.21 EC Number: 822-329-6 PubChem CID: 25267009

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-39IS23Q1EW | InChI=1/C2HCl3O/c3-1(4)2(5)6/h1H | Uridine, 2'-deoxy-2',2'-difluoro-3,4,5,6-tetrahydro-, (4R)- | AT22227 | CEDAZURIDINE [WHO-DD] | 1141397-80-9 | EX-A5549 | SCHEMBL172256 | 39IS23Q1EW | EN300-22818041 | (4R)-1-[(2R,4R,5R)-3,3-difluoro-4-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-39IS23Q1EW | InChI=1/C2HCl3O/c3-1(4)2(5)6/h1H | Uridine, 2'-deoxy-2', 2'-difluoro-3, 4, 5, 6-tetrahydro-, (4R)- | AT22227 | CEDAZURIDINE [WHO-DD] | 1141397-80-9 | EX-A5549 | SCHEMBL172256 | 39IS23Q1EW | EN300-22818041 | (4R)-1-[(2R, 4R, 5R)-3, 3-difluoro-4-

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Cytidine deaminase inhibitor

Purity

≥98%

Product Properties

• ALogP: -1.1

Names and Identifiers

• Canonical Smiles: OC[C@H]1O[C@H](C([C@@H]1O)(F)F)N1CC[C@H](NC1=O)O
• IUPAC Name: (4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
• InChIKey: VUDZSIYXZUYWSC-DBRKOABJSA-N
• INCHI: 1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5-,6-,7-/m1/s1
• Isomeric SMILES: C1CN(C(=O)N[C@@H]1O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
• PubChem CID: 25267009
• Molecular Weight: 268.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Pentoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Pentoses
• Alternative Parents: Pyrimidones Diazinanes Tetrahydrofurans Secondary alcohols Ureas Fluorohydrins Oxacyclic compounds Alkanolamines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pentose monosaccharide - Pyrimidone - 1,3-diazinane - Pyrimidine - Tetrahydrofuran - Urea - Secondary alcohol - Fluorohydrin - Halohydrin - Carbonic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Alkanolamine - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Primary alcohol - Alcohol - Carbonyl group - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
• 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

Associated Targets(Human)

CDA Tclin Cytidine deaminase (1 Activities)

Discover Target: CDA

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 268.210 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 268.087 Da
• Monoisotopic Mass: 268.087 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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