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126210-25-1 molecular structure
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(3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

ChemBase ID: 161001
Molecular Formular: C9H15N3O5
Molecular Mass: 245.2325
Monoisotopic Mass: 245.1011706
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H]2[C@](O1)(CO)OC(O2)(C)C)O)CN=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=NC[C@@H]1O[C@@]2([C@@H]([C@@H]1O)OC(O2)(C)C)CO
InChI:
InChI=1S/C9H15N3O5/c1-8(2)16-7-6(14)5(3-11-12-10)15-9(7,4-13)17-8/h5-7,13-14H,3-4H2,1-2H3/t5-,6+,7-,9-/m0/s1
InChIKey:
ONUPUTISMDMKFY-XQXXSGGOSA-N

Cite this record

CBID:161001 http://www.chembase.cn/molecule-161001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
IUPAC Traditional name
(3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
Synonyms
6-Azido-6-deoxy-2,3-O-(1-methylethylidene)-α-L-sorbofuranose
6-Azido-6-deoxy-2,3-O-isopropylidene-α-L-sorbofuranose
CAS Number
126210-25-1
PubChem SID
162255136
PubChem CID
12094028

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A824700 external link Add to cart
PubChem 12094028 external link
Data Source Data ID Price
TRC
A824700 external link Add to cart Please log in.
Data Source Data ID
PubChem 12094028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.874395  H Acceptors
H Donor LogD (pH = 5.5) -0.34927595 
LogD (pH = 7.4) -0.34927738  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
Apperance
Pale Yellow Liquid 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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