5-Iodocytosine - ≥98% , CAS No.1122-44-7

CAS: 1122-44-7 Cat. No.: I137433 Molecular Weight: 237.00 EC Number: 625-390-5

GRADE & PURITY ≥98%

Synonyms

FT-0633363 | 4-Amino-5-iodo-2(1H)-pyrimidinone | AM84340 | CYTOSINE, 5-IODO- | 4-amino-5-iodopyrimidinone | DTXSID40149947 | 6-Amino-5-iodopyrimidin-2(1H)-one | SCHEMBL8815 | AG-690/12885355 | MFCD00023162 | SB55521 | AS-19496 | W-200838 | 4-amino-5-iodop

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

5-Iodocytosine is a modified pyrimidine used in the synthesis of molecules such as pyrrolocytosine and biologically active derivatives.

Purpose

5-Iodocytosine has been used as iodinated nucleotide with the single crystals of the 3D DNA designed motif for single anomalous dispersion (SAD) studies.

Specifications

Synonyms

FT-0633363 | 4-Amino-5-iodo-2(1H)-pyrimidinone | AM84340 | CYTOSINE, 5-IODO- | 4-amino-5-iodopyrimidinone | DTXSID40149947 | 6-Amino-5-iodopyrimidin-2(1H)-one | SCHEMBL8815 | AG-690/12885355 | MFCD00023162 | SB55521 | AS-19496 | W-200838 | 4-amino-5-iodop

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=NC(=O)NC(=C1I)N
• IUPAC Name: 6-amino-5-iodo-1H-pyrimidin-2-one
• InChIKey: UFVWJVAMULFOMC-UHFFFAOYSA-N
• INCHI: 1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
• Isomeric SMILES: C1=NC(=O)NC(=C1I)N
• WGK Germany: 3
• RTECS: HA6125000
• Molecular Weight: 237.00
• Reaxy-Rn: 15345807
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15345807&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Aryl iodides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Halopyrimidine - Pyrimidone - Aryl halide - Aryl iodide - Hydropyrimidine - Heteroaromatic compound - Azacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• Sensitivity: light sensitive
• Molecular Weight: 237.000 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 236.94 Da
• Monoisotopic Mass: 236.94 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 208.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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