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76330-20-6 molecular structure
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[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

ChemBase ID: 153881
Molecular Formular: C6H13NO8S
Molecular Mass: 259.23432
Monoisotopic Mass: 259.03618738
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)OS(=O)(=O)O)O)O
Canonical SMILES:
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)N
InChI:
InChI=1S/C6H13NO8S/c7-3-5(15-16(11,12)13)4(9)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
InChIKey:
UZUBNIPDAIVWIE-IVMDWMLBSA-N

Cite this record

CBID:153881 http://www.chembase.cn/molecule-153881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
IUPAC Traditional name
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
Synonyms
GlcN-3S
D-Glucosamine 3-sulfate
CAS Number
76330-20-6
MDL Number
MFCD01862217
PubChem SID
162248020
PubChem CID
46185935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
11631 external link Add to cart Please log in.
Data Source Data ID
PubChem 46185935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.915121  H Acceptors
H Donor LogD (pH = 5.5) -3.995626 
LogD (pH = 7.4) -4.10883  Log P -3.9939618 
Molar Refractivity 47.5727 cm3 Polarizability 20.95636 Å3
Polar Surface Area 159.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C6H13NO8S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 11631 external link
Application
D-Glucosamine 3-sulfate (GlcN-3S) may be used as a reference in analytical analysis of the components of heparin sulfate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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