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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
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ChemBase ID:
154546
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Molecular Formular:
C13H23ClN6O5
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Molecular Mass:
378.81192
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Monoisotopic Mass:
378.14184555
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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
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Cite this record
CBID:154546 http://www.chembase.cn/molecule-154546.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-amino-3-methylbutanoate hydrate hydrochloride
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IUPAC Traditional name
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valacyclovir hydrate hydrochloride
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Synonyms
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2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester monohydrochloride
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L-Valine
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Valtrex
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Valacyclovir hydrochloride hydrate
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.160745
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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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-2.5221028
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LogD (pH = 7.4)
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-0.91812485
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Log P
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-0.57631254
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Molar Refractivity
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81.0675 cm3
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Polarizability
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30.825937 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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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
V9889
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent