9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine
- Iupac Name：2-[(2-acetamido-6-oxo-3H-purin-9-yl)methoxy]ethyl acetate
- CAS No.: 75128-73-3
- Molecular Weight：309.278
- Modify Date.: 2022-11-10 14:34
- Introduction: An impurity of Acyclovir 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine Preparation Products And Raw materials Preparation Products
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1. Names and Identifiers
- 1.1 Name
- 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine
- 1.2 Synonyms
2-(Acetylamino)-9-[(2-acetoxyethoxy)methyl]-1H-purine-6(9H)-one 2-(Acetylamino)-9-[(2-acetoxyethoxy)methyl]-9H-purine-6(1H)-one 2-[(2-Acetamido-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl acetate 2-{[2-(acetylamino)-6-oxo-1,6-dihydro-9H-purin-9-yl]methoxy}ethyl acetate 2-Acetylamino-9-[(2-acetoxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one 9-[(2-Acetoxyethoxy) 9-[(2-Acetoxyethoxy)methyl]-acetylguanine Acetamide, N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]- Acetic acid 2-[[[2-(acetylamino)-6,9-dihydro-6-oxo-1H-purin]-9-yl]methoxy]ethyl ester Acetic acid 2-[[1,6-dihydro-2-(acetylamino)-6-oxo-9H-purine-9-yl]methoxy]ethyl ester Acetoxyethoxy methyl acetylguanine Acyclovir N,O-Diacetate (Acyclovir IMpurity) EINECS 278-077-7 MFCD00267706
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- 1.3 CAS No.
- 75128-73-3
- 1.4 CID
- 135433881
- 1.5 EINECS(EC#)
- 278-077-7
- 1.6 Molecular Formula
- C12H15N5O5 (isomer)
- 1.7 Inchi
- InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)
- 1.8 InChIkey
- VBHLKZHSCMQLTI-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)C
- 1.10 Isomers Smiles
- CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)C
2. Properties
- 2.1 Density
- 1.53
- 2.1 Melting point
- 204℃
- 2.1 Refractive index
- 1.654
- 2.1 Precise Quality
- 309.10700
- 2.1 PSA
- 128.20000
- 2.1 logP
- -0.31180
- 2.1 Appearance
- Off white powder
- 2.2 Chemical Properties
- white to light yellow crystal powder
- 2.3 pKa
- 8.77±0.20(Predicted)
- 2.4 StorageTemp
- Sealed in dry,2-8°C
3. Use and Manufacturing
- 3.1 Usage
- An impurity of Acyclovir 9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine Preparation Products And Raw materials Preparation Products
4. Safety and Handling
- 4.1 Hazard Codes
- Xn; Xi
- 4.1 Risk Statements
- 20/21/22-36/37/38
- 4.1 Safety Statements
- 26-36-37/39
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
- 4.1 Safety
- Hazard Codes:Xn,Xi
Risk Statements:20/21/22-36/37/38
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36-37/39
26:In case of contact with eyes, rinse immediately with plenty
of water and seek medical advice
36:Wear suitable protective clothing
37/39:Wear suitable protective clothing, gloves and eye/face
protection
- 4.2 Specification
-
?2-((2-Acetamido-6,9-dihydro-6-oxo-1H-purin-9-yl)methoxy)ethyl acetate , its CAS NO. is 75128-73-3, the synonym is EINECS 278-077-7 .
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
7. Synthesis Route
75128-73-3Total: 21 Synthesis Route
9. Other Information
- 9.0 Chemical Properties
- white to light yellow crystal powder
- 9.1 Uses
- An impurity of Acyclovir
10. Computational chemical data
- Molecular Weight: 309.278g/mol
- Molecular Formula: C12H15N5O5
- Compound Is Canonicalized: True
- XLogP3-AA: -1.2
- Exact Mass: 309.10731860
- Monoisotopic Mass: 309.10731860
- Complexity: 494
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 124
- Heavy Atom Count: 22
- 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: AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAihlgYHuBfMFACoAQfxfACAgC0XEKABUAGoVECBSAhASCAeAIgIEQJCAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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12. Realated Product Infomation
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