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9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine structure
9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine structure

9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine

Iupac Name:[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
CAS No.: 97845-60-8
Molecular Weight:355.78
Modify Date.: 2022-11-22 15:43
Introduction: 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine is an impurity of Famciclovir (F101125), an antiviral agent and a prodrug of Penciclovir (P221500). 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurineSupplier View more+
1. Names and Identifiers
1.1 Name
9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine
1.2 Synonyms

[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester) 1,3-Propanediol,2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]diacetate(ester)(9Cl 2-(2-(2-AMino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate 2-(Acetoxymethyl)-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate 2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate 9-(4-ACETOXY-3)-ACETOXYMETHYLBURYL-2-AMINO-6-CHLOROPURINE 9-(4-Acetoxy-3-aceto 9-(4-ACETOXY-3-ACETOXYMETHYLBUT-1-YL)-2-AMINO-6-CHLOROPUINE 9-(4-ACETOXY-3-ACETOXYMETHYLBUT-1-YL)-2-AMINO-6-CHLOROPURINE 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chl Famciclovir Impurity 1 MFCD08458206

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1.3 CAS No.
97845-60-8
1.4 CID
10155164
1.5 EINECS(EC#)
619-293-7
1.6 Molecular Formula
C14H18ClN5O4 (isomer)
1.7 Inchi
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)
1.8 InChIkey
KXPSHSVVYGZKAV-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
1.10 Isomers Smiles
CC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)COC(=O)C
2. Properties
2.1 Density
1.496
2.1 Melting point
132-134 °C @ Solvent: Isopropanol
2.1 Boiling point
574.979oC at 760 mmHg
2.1 Refractive index
1.64
2.1 Flash Point
574.979oC at 760 mmHg
2.1 Precise Quality
355.10500
2.1 PSA
122.22000
2.1 logP
1.77560
2.1 Appearance
White crystalline powder
2.2 pKa
2.23±0.10(Predicted)
2.3 StorageTemp
Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
3.1 Usage
9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine is an impurity of Famciclovir (F101125), an antiviral agent and a prodrug of Penciclovir (P221500). 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurineSupplier
4. Safety and Handling
4.1 Hazard Declaration
H302
4.1 Caution Statement
P201, P202, P264, P270, P281, P301+P312, P308+P313, P330, P405, P501
4.1 Specification

 9-(4-Acetoxy-3-acetoxymethylbutyl)-2-amino-6-chloropurine (CAS NO.97845-60-8) is also called as 9-(4-Acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropurine ; 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chl ; 9-(4-Acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropuine ; 1,3-Propanediol,2-[2-(2-amino-6-chloro-9h-purin-9-yl)ethyl]diacetate(ester)(9cl) .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Uses
9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine is an impurity of Famciclovir (F101125), an antiviral agent and a prodrug of Penciclovir (P221500).
9. Computational chemical data
  • Molecular Weight: 355.78g/mol
  • Molecular Formula: C14H18ClN5O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1
  • Exact Mass: 355.1047318
  • Monoisotopic Mass: 355.1047318
  • Complexity: 437
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 122
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBzuAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgIQAAAADQrhlyYH+L9MFACoAQbxbACAgC0RFKABUCAoVhCASABAyEBWBAgNAALAACAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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