Triacetylganciclovir - ≥98% , CAS No.86357-14-4

CAS: 86357-14-4 Cat. No.: T304788 Molecular Weight: 381.34 EC Number: 617-838-3 PubChem CID: 135427290

GRADE & PURITY ≥98%

Synonyms

N-Acetyl-di-O-acetylganciclovir | 2-((2-Acetamido-6-oxo-1H-purin-9(6H)-yl)methoxy)propane-1,3-diyldiacetate | NONAFLUORO-1-BUTANESULFONATE POTASSIUM SALT | C15H19N5O7 | FT-0659556 | 2-((2-Acetamido-6-hydroxy-9H-purin-9-yl)methoxy)propane-1,3-diyl diacetat

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-Acetyl-di-O-acetylganciclovir | 2-((2-Acetamido-6-oxo-1H-purin-9(6H)-yl)methoxy)propane-1, 3-diyldiacetate | NONAFLUORO-1-BUTANESULFONATE POTASSIUM SALT | C15H19N5O7 | FT-0659556 | 2-((2-Acetamido-6-hydroxy-9H-purin-9-yl)methoxy)propane-1, 3-diyl diacetat

Specifications & Purity

≥98%

Storage

Store at 2-8°C

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: 504773305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773305
• Canonical Smiles: CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COC(COC(=O)C)COC(=O)C
• IUPAC Name: [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate
• InChIKey: PEZKHGVZZSQDPY-UHFFFAOYSA-N
• INCHI: 1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
• Isomeric SMILES: CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COC(COC(=O)C)COC(=O)C
• PubChem CID: 135427290
• Molecular Weight: 381.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Triradylcglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyldiacylglycerols
• Alternative Parents: 6-oxopurines Hypoxanthines N-acetylarylamines Pyrimidones Dicarboxylic acids and derivatives N-substituted imidazoles Vinylogous amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyldiacylglycerol - 6-oxopurine - Hypoxanthine - Imidazopyrimidine - N-acetylarylamine - Purine - N-arylamide - Pyrimidone - Dicarboxylic acid or derivatives - N-substituted imidazole - Pyrimidine - Acetamide - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
• 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

• Melt Point(°C): 174℃
• Molecular Weight: 381.340 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 381.128 Da
• Monoisotopic Mass: 381.128 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 620.000
• 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

References

1. Lantao Liu, Nan Li, Meijun Chen, Hailin Yang, Qian Tang, Chengbin Gong.  (2018)  Visible-Light-Responsive Surface Molecularly Imprinted Polymer for Acyclovir through Chicken Skin Tissue.  ACS Applied Bio Materials,      [PMID:34996176] [10.1021/acsabm.8b00275]