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14133-35-8 molecular structure
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(2R,3S,4S,5S,6S)-4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride

ChemBase ID: 173264
Molecular Formular: C7H16ClNO5
Molecular Mass: 229.65864
Monoisotopic Mass: 229.0717003
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)O)N)O.Cl
Canonical SMILES:
CO[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)N)O.Cl
InChI:
InChI=1S/C7H15NO5.ClH/c1-12-7-6(11)4(8)5(10)3(2-9)13-7;/h3-7,9-11H,2,8H2,1H3;1H/t3-,4+,5-,6+,7+;/m1./s1
InChIKey:
UMFRURBOSLCTIW-FEFNGDHTSA-N

Cite this record

CBID:173264 http://www.chembase.cn/molecule-173264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5S,6S)-4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride
IUPAC Traditional name
(2R,3S,4S,5S,6S)-4-amino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol hydrochloride
Synonyms
Methyl 3-Amino-3-deoxy-α-D-mannopyranoside, Hydrochloride
CAS Number
14133-35-8
PubChem SID
164229174
PubChem CID
14237066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M286000 external link Add to cart
PubChem 14237066 external link
Data Source Data ID Price
TRC
M286000 external link Add to cart Please log in.
Data Source Data ID
PubChem 14237066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.674862  H Acceptors
H Donor LogD (pH = 5.5) -5.246307 
LogD (pH = 7.4) -3.815339  Log P -2.3962946 
Molar Refractivity 42.3321 cm3 Polarizability 17.833466 Å3
Polar Surface Area 105.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
238-240°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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