9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine - ≥98% , CAS No.97845-60-8

CAS: 97845-60-8 Cat. No.: A334870 Molecular Weight: 355.78 EC Number: 619-293-7

GRADE & PURITY ≥98%

Synonyms

[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate | 9-(4-acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropurine | SY317260 | V9DM57H0B7 | 9-(4-acetoxy-3-acetoxymethyl butyl)-2-amino-6-chloropurine | AC-9090 | 2-(2-(2-Amino-6-chloro-9H-pur

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate | 9-(4-acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropurine | SY317260 | V9DM57H0B7 | 9-(4-acetoxy-3-acetoxymethyl butyl)-2-amino-6-chloropurine | AC-9090 | 2-(2-(2-Amino-6-chloro-9H-pur

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, 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

• Canonical Smiles: CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
• IUPAC Name: [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
• InChIKey: KXPSHSVVYGZKAV-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
• Isomeric SMILES: CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
• Molecular Weight: 355.78
• Reaxy-Rn: 4208728
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4208728&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Halopyrimidines Aminopyrimidines and derivatives N-substituted imidazoles Dicarboxylic acids and derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Dicarboxylic acid or derivatives - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
• 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 & Moisture sensitive
• Molecular Weight: 355.780 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 355.105 Da
• Monoisotopic Mass: 355.105 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 437.000
• 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