2'-Deoxy-5-iodocytidine - CAS 611-53-0
Catalog: |
BB030974 |
Product Name: |
2'-Deoxy-5-iodocytidine |
CAS: |
611-53-0 |
Synonyms: |
5-Iodo-2'-deoxycytidine; 4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidin-2(1H)-one; 5-Iododeoxycytidine; NSC 527083; Ibacitabine; 4-Amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-5-iodpyrimidin-2(1H)-one |
Application: |
Antiviral Agents |
IUPAC Name: | 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one |
Description: | It is an anticancer drug. |
Molecular Weight: | 353.11 |
Molecular Formula: | C9H12IN3O4 |
Canonical SMILES: | C1C(C(OC1N2C=C(C(=NC2=O)N)I)CO)O |
InChI: | InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1 |
InChI Key: | WEVJJMPVVFNAHZ-RRKCRQDMSA-N |
Boiling Point: | 522.1±60.0 °C (Predicted) |
Melting Point: | 180-183 °C |
Purity: | ≥ 95 % |
Density: | 2.37±0.1 g/cm3 (Predicted) |
Solubility: | Soluble in Water (Slightly) |
Appearance: | White to off-white powder |
Storage: | Store at 2-8 °C |
MDL: | MFCD00038063 |
LogP: | -0.34800 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22571327 | 20120901 | The cyclobutane dimers of 2'-deoxyuridine, 2'-deoxycytidine, 5-methyl-2'-deoxycytidine and 5-bromo-2'-deoxyuridine | Photochemistry and photobiology |
22069110 | 20111202 | Improved synthesis and mutagenicity of oligonucleotides containing 5-hydroxymethylcytosine, 5-formylcytosine and 5-carboxylcytosine | Chemistry (Weinheim an der Bergstrasse, Germany) |
17555352 | 20070706 | Fluorescent pyrimidopyrimidoindole nucleosides: control of photophysical characterizations by substituent effects | The Journal of organic chemistry |
15551318 | 20041217 | Ferrocenyl-modified DNA: synthesis, characterization and integration with semiconductor electrodes | Chemistry (Weinheim an der Bergstrasse, Germany) |
15118759 | 20040601 | MIA (melanoma inhibitory activity) promoter mediated tissue-specific suicide gene therapy of malignant melanoma | Cancer gene therapy |
Complexity: | 398 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 352.98725 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 352.98725 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 108 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.7 |
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