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6205-69-2 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate

ChemBase ID: 140501
Molecular Formular: C14H20N4O8
Molecular Mass: 372.3306
Monoisotopic Mass: 372.12811362
SMILES and InChIs

SMILES:
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N=[N+]=[N-])COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
[N-]=[N+]=N[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C14H20N4O8/c1-6(19)16-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)17-18-15/h10-14H,5H2,1-4H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKey:
RMCFMPMNMQZHSF-DHGKCCLASA-N

Cite this record

CBID:140501 http://www.chembase.cn/molecule-140501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
Synonyms
2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl azide
2-Acetamido-2-deoxy-β-D-glucopyranosyl azide 3,4,6-triacetate
2-乙酰氨基-3,4,6-三-O-乙酰基-2-脱氧-β-D-吡喃葡萄糖酰基叠氮化物
CAS Number
6205-69-2
MDL Number
MFCD00216968
PubChem SID
162234745
PubChem CID
2725015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
671118 external link Add to cart Please log in.
Data Source Data ID
PubChem 2725015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.251501  H Acceptors
H Donor LogD (pH = 5.5) -1.1908997 
LogD (pH = 7.4) -1.1909049  Log P -1.0768538 
Molar Refractivity 80.7717 cm3 Polarizability 32.65959 Å3
Polar Surface Area 146.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -45.5±2.5°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 671118 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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