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(2R,3S,4S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride
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ChemBase ID:
88683
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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:
O1[C@H]([C@H]([C@H](O)[C@H](C1CO)O)N)O.Cl
Canonical SMILES:
OCC1O[C@@H](O)[C@H]([C@@H]([C@H]1O)O)N.Cl
InChI:
InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2?,3-,4-,5-,6+;/m0./s1
InChIKey:
QKPLRMLTKYXDST-VURGMNHKSA-N
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Cite this record
CBID:88683 http://www.chembase.cn/molecule-88683.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride
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IUPAC Traditional name
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(2R,3S,4S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride
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Synonyms
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2-Amino-2-deoxy-D-mannose hydrochloride
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D-Mannosamine hydrochloride 98%
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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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11.726975
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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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-5.5965767
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LogD (pH = 7.4)
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-3.9292529
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Log P
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-3.039421
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Molar Refractivity
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37.5809 cm3
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Polarizability
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15.959335 Å3
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Polar Surface Area
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116.17 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant/Hygroscopic
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent