2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentoxycarbonxyl)cytidine - ≥98% , CAS No.162204-20-8

CAS: 162204-20-8 Cat. No.: D339756 Molecular Weight: 443.42 EC Number: 700-593-2 PubChem CID: 46243729

GRADE & PURITY ≥98%

Synonyms

5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine2',3'-diacetate | CARBAMIC ACID, (1-(2,3-DI-O-ACETYL-5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINYL)-, PENTYL ESTER | DTXSID90167333 | D5787 | Q27279188 | 2',3'-Di-O-acetyl-5'-deox

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine2', 3'-diacetate | CARBAMIC ACID, (1-(2, 3-DI-O-ACETYL-5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1, 2-DIHYDRO-2-OXO-4-PYRIMIDINYL)-, PENTYL ESTER | DTXSID90167333 | D5787 | Q27279188 | 2', 3'-Di-O-acetyl-5'-deox

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201277
• Canonical Smiles: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
• InChIKey: WMJHGZFQHPCWQZ-GWBBYGMBSA-N
• INCHI: 1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1
• Isomeric SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)OC(=O)C)OC(=O)C
• Alternate CAS: 162204-20-8
• PubChem CID: 46243729
• Molecular Weight: 443.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class 5'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 5'-deoxyribonucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxyribonucleosides
• Alternative Parents: Glycosylamines Pyrimidones Halopyrimidines Aryl fluorides Dicarboxylic acids and derivatives Hydropyrimidines Imidolactams Carbamate esters Heteroaromatic compounds Tetrahydrofurans Organic carbonic acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5'-deoxyribonucleoside - Glycosyl compound - N-glycosyl compound - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Hydropyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Tetrahydrofuran - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
• 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

• Solubility: Soluble in Dichloromethane and Ether
• Sensitivity: heat & air sensitive
• Melt Point(°C): 109.0~113.0 °C
• Molecular Weight: 443.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 443.17 Da
• Monoisotopic Mass: 443.17 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 784.000
• 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