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84499-63-8 molecular structure
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2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-aminopropanoate hydrochloride

ChemBase ID: 159615
Molecular Formular: C11H17ClN6O4
Molecular Mass: 332.74348
Monoisotopic Mass: 332.09998073
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=O)ncn2COCCOC(=O)[C@H](C)N)N.Cl
Canonical SMILES:
O=C([C@@H](N)C)OCCOCn1cnc2c1nc(N)[nH]c2=O.Cl
InChI:
InChI=1S/C11H16N6O4.ClH/c1-6(12)10(19)21-3-2-20-5-17-4-14-7-8(17)15-11(13)16-9(7)18;/h4,6H,2-3,5,12H2,1H3,(H3,13,15,16,18);1H/t6-;/m0./s1
InChIKey:
MVDGHNFMPOOXTM-RGMNGODLSA-N

Cite this record

CBID:159615 http://www.chembase.cn/molecule-159615.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-aminopropanoate hydrochloride
IUPAC Traditional name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-aminopropanoate hydrochloride
Synonyms
L-Alanine 2-[(2-Αmino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl Ester, Monohydrochloride
2’-O-α-L-Alanylacyclovir
9-[[2-(α-L-Alanyloxy)ethoxy]methyl]guanine Hydrochloride
CAS Number
84499-63-8
PubChem SID
162253750
PubChem CID
46780100

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A511100 external link Add to cart
PubChem 46780100 external link
Data Source Data ID Price
TRC
A511100 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.160499  H Acceptors
H Donor LogD (pH = 5.5) -3.2824686 
LogD (pH = 7.4) -1.735813  Log P -1.4638077 
Molar Refractivity 72.0719 cm3 Polarizability 27.189482 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
Slightly Sol. Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
153-155°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A511100 external link
A prodrug of Acyclovir. Also an impurity in the synthesis of valacyclovir (V085000)

REFERENCES

REFERENCES

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  • • Colla, L., et al.: J. Med. Chem., 26, 602 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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