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136098-03-8 molecular structure
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4-hydroxy-3-(sulfooxy)-2-{[1,2,4-trihydroxy-6-oxo-5-(sulfoamino)hexan-3-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid sodium

ChemBase ID: 134267
Molecular Formular: C12H19NNaO16S2
Molecular Mass: 520.39613
Monoisotopic Mass: 520.00429481
SMILES and InChIs

SMILES:
C1=C(OC(C(C1O)OS(=O)(=O)O)OC(C(CO)O)C(C(C=O)NS(=O)(=O)O)O)C(=O)O.[Na]
Canonical SMILES:
OCC(C(C(C(NS(=O)(=O)O)C=O)O)OC1OC(=CC(C1OS(=O)(=O)O)O)C(=O)O)O.[Na]
InChI:
InChI=1S/C12H19NO16S2.Na/c14-2-4(13-30(21,22)23)8(18)9(6(17)3-15)28-12-10(29-31(24,25)26)5(16)1-7(27-12)11(19)20;/h1-2,4-6,8-10,12-13,15-18H,3H2,(H,19,20)(H,21,22,23)(H,24,25,26);
InChIKey:
BXIKJIZZPZSIFT-UHFFFAOYSA-N

Cite this record

CBID:134267 http://www.chembase.cn/molecule-134267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3-(sulfooxy)-2-{[1,2,4-trihydroxy-6-oxo-5-(sulfoamino)hexan-3-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid sodium
IUPAC Traditional name
4-hydroxy-5-(sulfooxy)-6-{[1,2,4-trihydroxy-6-oxo-5-(sulfoamino)hexan-3-yl]oxy}-5,6-dihydro-4H-pyran-2-carboxylic acid sodium
Synonyms
α-ΔUA-2S-[1→4]-GlcNS
Heparin disaccharide III-S sodium salt
CAS Number
136098-03-8
MDL Number
MFCD00466933
PubChem SID
24895854
162228544
PubChem CID
16219495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H9392 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.098623  H Acceptors 15 
H Donor LogD (pH = 5.5) -12.22092 
LogD (pH = 7.4) -13.144604  Log P -8.15111 
Molar Refractivity 91.9207 cm3 Polarizability 38.706993 Å3
Polar Surface Area 283.75 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H9392 external link
Biochem/physiol Actions
Products of the digestion of heparin and heparan sulfate by various heparinases
Other Notes
In the following listings, ΔUA = 4-deoxy-L-threo-hex-4-enopyranosyluronic acid; GlcN = D-glucosamine; Ac = Acetyl; NS, 2S, 6S, = N-sulfo, 2-sulfate and 6-sulfate respectively.
Preparation Note
Produced by the action of heparinase I and II

REFERENCES

REFERENCES

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PATENTS

PATENTS

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