6-Iodouridine - ≥95% , CAS No.105967-11-1

CAS: 105967-11-1 Cat. No.: I1348349 PubChem CID: 16110285

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)I
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione
• InChIKey: CUJFLFNXVSOBKJ-YXZULKJRSA-N
• INCHI: 1S/C9H11IN2O6/c10-4-1-5(14)11-9(17)12(4)8-7(16)6(15)3(2-13)18-8/h1,3,6-8,13,15-16H,2H2,(H,11,14,17)/t3-,6-,7-,8-/m1/s1
• Isomeric SMILES: C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)I
• PubChem CID: 16110285
• MeSH Entry Terms: 6-iodouridine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine nucleosides
• Alternative Parents: Glycosylamines Pentoses Pyrimidones Halopyrimidines Aryl iodides Hydropyrimidines Vinylogous halides Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Halopyrimidine - Pyrimidone - Aryl halide - Aryl iodide - Hydropyrimidine - Monosaccharide - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Tetrahydrofuran - Lactam - Urea - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine nucleosides. These are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
• 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: 370.100 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 369.966 Da
• Monoisotopic Mass: 369.966 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 414.000
• 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