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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
Valaciclovir structure
Valaciclovir structure

Valaciclovir

Iupac Name:2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl
(2S)-2-amino-3-methylbutanoate
CAS No.: 124832-26-4
Molecular Weight:324.3357
Modify Date.: 2022-11-22 16:55
Introduction: The L-Valine ester prodrug of Acyclovir. View more+
1. Names and Identifiers
1.1 Name
Valaciclovir
1.2 Synonyms

2-[(2-Amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate 2-[(2-Amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate 256U87 L-VACV L-Valine ester with 9-[(2-hydroxyethoxy)methyl]guanine L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester L-Valine,2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester ValACV Valacyclovir Valcivir

1.3 CAS No.
124832-26-4
1.4 CID
135398742
1.5 EINECS(EC#)
603-015-6
1.6 Molecular Formula
C13H20N6O4 (isomer)
1.7 Inchi
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
1.8 InChkey
HDOVUKNUBWVHOX-QMMMGPOBSA-N
1.9 Canonical Smiles
CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
1.10 Isomers Smiles
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N
2. Properties
2.1 Density
1.55
2.1 Melting point
170-172
2.1 Boiling point
RELATIVE DENSITY
2.1 Refractive index
1.673 (Predicted)
2.1 Flash Point
309.7 °C
2.2 Precise Quality
324.15500
2.2 PSA
151.14000
2.2 logP
0.48390
2.2 Solubility
170 mg/ml
2.3 VaporDensity
3.64X10-14 mm Hg at 25 deg C (est)
2.4 Appearance
Solid
2.5 Chemical Properties
White Solid
2.6 pKa
9.34±0.20(Predicted)
2.7 Water Solubility
3.55e+00 g/L
3. Use and Manufacturing
3.1 Usage
The L-Valine ester prodrug of Acyclovir.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36
4.1 Hazard Declaration
H302
4.1 Caution Statement
P264, P270, P301+P312, P330, P501
4.1 Safety

Safety Information of Valacyclovir hydrochloride (CAS NO.124832-26-4):
Hazard Codes: Xi
Risk Statements: 36/37/38??
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing?

4.2 Specification

?Valacyclovir hydrochloride ,its CAS NO. is 124832-26-4 ,the synonyms is l-Valine 2-[(2-amino-1,6-dihydro-6-oxo-9h-purin-9yl)methoxy]ethyl ester ; l-Valine 2-[(2-amino-1,6-dihydro-6-oxo-9h-purin-9yl)methoxy]ethyl ester, hydrochloride salt ; l-Valine 2-(guanin-9-ylmethoxy)ethyl ester ; Valaciclovir ; Valaciclovir hcl ; Valaciclovir hydrochloride ; Valacv ; Valacyclovir .?Its classification code are Anti-Infective Agents and Antiviral Agents.

4.3 Toxicity
Organic Compound; Amine; Ether; Amide; Ester; Drug; Antiviral Agent; Metabolite; Prodrug; Synthetic Compound
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Synthesis Route
124832-26-4Total: 1 Synthesis Route
8. Precursor and Product
9. Other Information
9.0 Chemical Properties
White Solid
9.1 Uses
The L-Valine ester prodrug of Acyclovir.
9.2 Brand name
Valtrex (GlaxoSmithKline).
10. Computational chemical data
  • Molecular Weight: 324.3357g/mol
  • Molecular Formula: C13H20N6O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: -0.9
  • Exact Mass: 324.15460314
  • Monoisotopic Mass: 324.15460314
  • Complexity: 483
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 147
  • Heavy Atom Count: 23
  • Defined Atom Stereocenter Count: 1
  • 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: AAADceBzuAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAADSjhlgYHuBfMFACoAQfxfACAgC0XEKABUIGoVECDSBhASCAfAIgMEQJCAGAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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