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38899-05-7 molecular structure
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3,4,5,6-tetrahydroxy-2-(sulfoamino)hexanal sodium

ChemBase ID: 155190
Molecular Formular: C6H13NNaO8S
Molecular Mass: 282.22409
Monoisotopic Mass: 282.02595666
SMILES and InChIs

SMILES:
C(C(C(C(C(C=O)NS(=O)(=O)O)O)O)O)O.[Na]
Canonical SMILES:
O=CC(C(C(C(CO)O)O)O)NS(=O)(=O)O.[Na]
InChI:
InChI=1S/C6H13NO8S.Na/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15);
InChIKey:
WIHMWELZJKBECO-UHFFFAOYSA-N

Cite this record

CBID:155190 http://www.chembase.cn/molecule-155190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5,6-tetrahydroxy-2-(sulfoamino)hexanal sodium
IUPAC Traditional name
3,4,5,6-tetrahydroxy-2-(sulfoamino)hexanal sodium
Synonyms
2-Deoxy-2-sulfamino-D-glucopyranose
GlcN-2S
D-Glucosamine 2-sulfate sodium salt
CAS Number
38899-05-7
MDL Number
MFCD00057972
PubChem SID
162249328
24895326
PubChem CID
16219445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G7889 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2917558  H Acceptors
H Donor LogD (pH = 5.5) -6.6189876 
LogD (pH = 7.4) -6.6244493  Log P -5.5215826 
Molar Refractivity 49.2872 cm3 Polarizability 20.807459 Å3
Polar Surface Area 164.39 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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
Storage Temperature
2-8°C expand Show data source
Purity
≥99% (TLC) expand Show data source
Linear Formula
C6H12NO8SNa expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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