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105265-96-1 molecular structure
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N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

ChemBase ID: 90056
Molecular Formular: C8H16N2O4
Molecular Mass: 204.22364
Monoisotopic Mass: 204.111007
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

Cite this record

CBID:90056 http://www.chembase.cn/molecule-90056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
IUPAC Traditional name
N-[(3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
Synonyms
2-Acetamido-1,2-dideoxynojirimycin
N-[(3S,4R,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CAS Number
105265-96-1
MDL Number
MFCD00272688
PubChem SID
162076911
PubChem CID
71299564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5840T external link Add to cart Please log in.
Data Source Data ID
PubChem 71299564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.125802  H Acceptors
H Donor LogD (pH = 5.5) -5.4755797 
LogD (pH = 7.4) -3.7568586  Log P -3.1737783 
Molar Refractivity 47.6757 cm3 Polarizability 19.456116 Å3
Polar Surface Area 101.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
227-228°C expand Show data source
Storage Warning
Irritant/Store under Argon/Hygroscopic/Keep Cold expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR5840T external link
An analogue of deoxynojirimycin, found to be a potent inhibitor of a number of N-acetylglucosaminidases.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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