5-Iodo-2'-deoxyuridine triphosphate - ≥95% , CAS No.3731-55-3

CAS: 3731-55-3 Cat. No.: I1234492 Molecular Weight: 617.77 PubChem CID: 65129

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: C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
• IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• InChIKey: ZWDWDTXYXXJLJB-RRKCRQDMSA-N
• INCHI: 1S/C9H14IN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
• PubChem CID: 65129
• Molecular Weight: 617.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleotides
      • Subclass Pyrimidine deoxyribonucleotides
        • Level5 Pyrimidine deoxyribonucleoside triphosphates
          • Level6 Pyrimidine 2'-deoxyribonucleoside triphosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleotides
• Subclass: Pyrimidine deoxyribonucleotides
• Intermediate Tree Nodes: Pyrimidine deoxyribonucleoside triphosphates
• Direct Parent: Pyrimidine 2'-deoxyribonucleoside triphosphates
• Alternative Parents: Pyrimidones Halopyrimidines Monoalkyl phosphates Aryl iodides Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Secondary alcohols Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside triphosphate - Halopyrimidine - Monoalkyl phosphate - Pyrimidone - Aryl halide - Aryl iodide - Hydropyrimidine - Pyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - Secondary alcohol - Urea - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organoiodide - Alcohol - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking 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: 594.040 g/mol
• XLogP3: -4.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 593.87 Da
• Monoisotopic Mass: 593.87 Da
• Topological Polar Surface Area: 239.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 857.000
• 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