2'-Deoxy-5-iodouridine 3',5'-diacetate - ≥97% , CAS No.1956-30-5

CAS: 1956-30-5 Cat. No.: D1046031 Molecular Weight: 438.18 PubChem CID: 2724347

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)I)OC(=O)C
• IUPAC Name: [(2R,3S,5R)-3-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
• InChIKey: LVDYIZDWXVFTQG-HBNTYKKESA-N
• INCHI: 1S/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)/t9-,10+,11+/m0/s1
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)OC(=O)C
• PubChem CID: 2724347
• Molecular Weight: 438.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Halopyrimidines Aryl iodides Dicarboxylic acids and derivatives Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Carboxylic acid esters Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organoiodides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Halopyrimidine - Pyrimidone - Aryl iodide - Dicarboxylic acid or derivatives - Hydropyrimidine - Pyrimidine - Aryl halide - Heteroaromatic compound - Tetrahydrofuran - Vinylogous amide - Urea - Carboxylic acid ester - Lactam - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Organohalogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organoiodide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
• 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: 438.170 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 437.992 Da
• Monoisotopic Mass: 437.992 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 577.000
• 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