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2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-aminopropanoate hydrochloride
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ChemBase ID:
159615
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Molecular Formular:
C11H17ClN6O4
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Molecular Mass:
332.74348
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Monoisotopic Mass:
332.09998073
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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
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Cite this record
CBID:159615 http://www.chembase.cn/molecule-159615.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-aminopropanoate hydrochloride
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IUPAC Traditional name
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2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-aminopropanoate hydrochloride
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Synonyms
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L-Alanine 2-[(2-Αmino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl Ester, Monohydrochloride
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2’-O-α-L-Alanylacyclovir
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9-[[2-(α-L-Alanyloxy)ethoxy]methyl]guanine Hydrochloride
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.160499
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-3.2824686
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LogD (pH = 7.4)
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-1.735813
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Log P
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-1.4638077
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Molar Refractivity
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72.0719 cm3
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Polarizability
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27.189482 Å3
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Polar Surface Area
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146.85 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent