Thymidine, 3'-chloro-3'-deoxy- , CAS No.25526-94-7

CAS: 25526-94-7 Cat. No.: T1328295 Molecular Weight: 260.67 EC Number: 641-881-7 PubChem CID: 72249

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)Cl
• IUPAC Name: 1-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• InChIKey: KQVJDKGDGLWBQT-XLPZGREQSA-N
• INCHI: 1S/C10H13ClN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)Cl
• PubChem CID: 72249
• Molecular Weight: 260.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides
      • Subclass Pyrimidine 2',3'-dideoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2',3'-dideoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2',3'-dideoxyribonucleosides
• Alternative Parents: Pyrimidones Hydropyrimidines Tetrahydrofurans Vinylogous amides Heteroaromatic compounds Lactams Ureas Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Alkyl chlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2',3'-dideoxyribonucleoside - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Tetrahydrofuran - Vinylogous amide - Lactam - Urea - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Alkyl chloride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.
• 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

Chemical and Physical Properties

• Molecular Weight: 260.670 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 260.056 Da
• Monoisotopic Mass: 260.056 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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