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N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
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ChemBase ID:
90056
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Molecular Formular:
C8H16N2O4
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Molecular Mass:
204.22364
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Monoisotopic Mass:
204.111007
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SMILES and InChIs
SMILES:
N1C[C@H]([C@H](O)[C@H]([C@@H]1CO)O)NC(=O)C
Canonical SMILES:
OC[C@@H]1NC[C@H]([C@@H]([C@H]1O)O)NC(=O)C
InChI:
InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m1/s1
InChIKey:
GBRAQQUMMCVTAV-KVPKETBZSA-N
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Cite this record
CBID:90056 http://www.chembase.cn/molecule-90056.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
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IUPAC Traditional name
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N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
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Synonyms
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2-Acetamido-1,2-dideoxynojirimycin
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N-[(3S,4R,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
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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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13.125802
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H Acceptors
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5
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H Donor
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5
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LogD (pH = 5.5)
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-5.4755797
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LogD (pH = 7.4)
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-3.7568586
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Log P
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-3.1737783
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Molar Refractivity
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47.6757 cm3
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Polarizability
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19.456116 Å3
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Polar Surface Area
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101.82 Å2
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Rotatable Bonds
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2
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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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227-228°C
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Show
data source
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Storage Warning
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Irritant/Store under Argon/Hygroscopic/Keep Cold
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Show
data source
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DETAILS
DETAILS
Apollo Scientific
PATENTS
PATENTS
PubChem Patent
Google Patent