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4773-29-9 molecular structure
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N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrate

ChemBase ID: 102089
Molecular Formular: C8H17NO7
Molecular Mass: 239.22308
Monoisotopic Mass: 239.10050189
SMILES and InChIs

SMILES:
O=C(N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)C.O
Canonical SMILES:
OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C.O
InChI:
InChI=1S/C8H15NO6.H2O/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h4-8,10,12-14H,2H2,1H3,(H,9,11);1H2/t4-,5+,6-,7-,8+;/m1./s1
InChIKey:
VVQPUTSNIMAJPT-UMZZVFJCSA-N

Cite this record

CBID:102089 http://www.chembase.cn/molecule-102089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrate
IUPAC Traditional name
N-acetyl-α-D-mannosamine hydrate
Synonyms
N-ACETYL-β-D-MANNOSAMINE HYDRATE
CAS Number
4773-29-9
PubChem SID
162089591
PubChem CID
71299671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100109 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.60413  H Acceptors
H Donor LogD (pH = 5.5) -3.2205749 
LogD (pH = 7.4) -3.2206008  Log P -3.2205744 
Molar Refractivity 47.0247 cm3 Polarizability 19.398714 Å3
Polar Surface Area 119.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
~95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100109 external link
Hydrate
Purity: ~95%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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