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(2S,3S,4S,5R)-3-amino-2,4,5,6-tetrahydroxyhexanal hydrochloride
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ChemBase ID:
74025
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Molecular Formular:
C6H14ClNO5
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Molecular Mass:
215.63206
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Monoisotopic Mass:
215.05605023
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SMILES and InChIs
SMILES:
O=C[C@H]([C@@H](N)[C@H](O)[C@@H](CO)O)O.Cl
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)N)O)O.Cl
InChI:
InChI=1S/C6H13NO5.ClH/c7-5(3(10)1-8)6(12)4(11)2-9;/h1,3-6,9-12H,2,7H2;1H/t3-,4-,5-,6-;/m1./s1
InChIKey:
ADFOMBKCPIMCOO-MVNLRXSJSA-N
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Cite this record
CBID:74025 http://www.chembase.cn/molecule-74025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R)-3-amino-2,4,5,6-tetrahydroxyhexanal hydrochloride
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IUPAC Traditional name
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(2S,3S,4S,5R)-3-amino-2,4,5,6-tetrahydroxyhexanal hydrochloride
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Synonyms
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(2S,3S,4S,5R)-3-Amino-2,4,5,6-tetrahydroxyhexanal hydrochloride
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3-Amino-3-deoxy-D-mannose hydrochloride
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CAS Number
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MDL 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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12.469949
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-6.149982
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LogD (pH = 7.4)
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-4.4637613
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Log P
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-3.6752424
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Molar Refractivity
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39.0031 cm3
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Polarizability
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16.05734 Å3
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Polar Surface Area
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124.01 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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165-167°C
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Show
data source
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Storage Warning
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Harmful/Irritant/Store at -20°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent