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124832-27-5(anhydrous) molecular structure
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2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate hydrate hydrochloride

ChemBase ID: 154546
Molecular Formular: C13H23ClN6O5
Molecular Mass: 378.81192
Monoisotopic Mass: 378.14184555
SMILES and InChIs

SMILES:
CC(C)[C@@H](C(=O)OCCOCn1cnc2c1nc([nH]c2=O)N)N.O.Cl
Canonical SMILES:
CC([C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)N)C.O.Cl
InChI:
InChI=1S/C13H20N6O4.ClH.H2O/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);1H;1H2/t8-;;/m0../s1
InChIKey:
KNOVZDRKHSHEQN-JZGIKJSDSA-N

Cite this record

CBID:154546 http://www.chembase.cn/molecule-154546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate hydrate hydrochloride
IUPAC Traditional name
valacyclovir hydrate hydrochloride
Synonyms
2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester monohydrochloride
L-Valine
Valtrex
Valacyclovir hydrochloride hydrate
CAS Number
124832-27-5(anhydrous)
PubChem SID
162248685
PubChem CID
12000656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V9889 external link Add to cart Please log in.
Data Source Data ID
PubChem 12000656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.160745  H Acceptors
H Donor LogD (pH = 5.5) -2.5221028 
LogD (pH = 7.4) -0.91812485  Log P -0.57631254 
Molar Refractivity 81.0675 cm3 Polarizability 30.825937 Å3
Polar Surface Area 146.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
white solid expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H20N6O4 · HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V9889 external link
Biochem/physiol Actions
Valacyclovir hydrochloride hydrate is potent inhibitor of viral DNA polymerase. It is a prodrug of acyclovir that is useful in viral, AIDS, and immune system regulation research.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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