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94801-01-1 molecular structure
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(5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol

ChemBase ID: 160999
Molecular Formular: C9H15N3O5
Molecular Mass: 245.2325
Monoisotopic Mass: 245.1011706
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H]([C@@]2(OC1)OC(OC2)(C)C)O)O)N=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=N[C@@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C
InChI:
InChI=1S/C9H15N3O5/c1-8(2)16-4-9(17-8)7(14)6(13)5(3-15-9)11-12-10/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKey:
GYSFIJJRAZOESF-JAKMQLQISA-N

Cite this record

CBID:160999 http://www.chembase.cn/molecule-160999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol
IUPAC Traditional name
(5S,8R,9R,10S)-8-azido-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-9,10-diol
Synonyms
5-Azido-5-deoxy-1,2-O-(1-methylethylidene)-β-D-fructopyranose
5-Azido-5-deoxy-1,2-O-isopropylidene-β-D-fructose
CAS Number
94801-01-1
PubChem SID
162255134
PubChem CID
14830381

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A824525 external link Add to cart
PubChem 14830381 external link
Data Source Data ID Price
TRC
A824525 external link Add to cart Please log in.
Data Source Data ID
PubChem 14830381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.161171  H Acceptors
H Donor LogD (pH = 5.5) -0.349276 
LogD (pH = 7.4) -0.34928343  Log P -0.23523027 
Molar Refractivity 54.8603 cm3 Polarizability 21.695843 Å3
Polar Surface Area 97.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
108-109°C 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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