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91674-26-9 molecular structure
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[(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxy]sulfonic acid

ChemBase ID: 132756
Molecular Formular: C6H13NO8S
Molecular Mass: 259.23432
Monoisotopic Mass: 259.03618738
SMILES and InChIs

SMILES:
C(C(C(C(C(C=O)N)O)O)O)OS(=O)(=O)O
Canonical SMILES:
O=CC(C(C(C(COS(=O)(=O)O)O)O)O)N
InChI:
InChI=1S/C6H13NO8S/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H,12,13,14)
InChIKey:
KRCSEEITTBNSQS-UHFFFAOYSA-N

Cite this record

CBID:132756 http://www.chembase.cn/molecule-132756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxy]sulfonic acid
IUPAC Traditional name
(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxysulfonic acid
Synonyms
GlcN-6S
D-Glucosamine 6-sulfate
CAS Number
91674-26-9
MDL Number
MFCD00063417
PubChem SID
24895345
162227033
PubChem CID
3330962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G8641 external link Add to cart Please log in.
Data Source Data ID
PubChem 3330962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8643669  H Acceptors
H Donor LogD (pH = 5.5) -4.647563 
LogD (pH = 7.4) -5.220367  Log P -4.629837 
Molar Refractivity 48.9949 cm3 Polarizability 21.050676 Å3
Polar Surface Area 167.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
2-8°C expand Show data source
Purity
≥99% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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