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33068-19-8 molecular structure
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[(2,3,4-trihydroxy-6-oxohexyl)oxy]phosphonic acid sodium

ChemBase ID: 131457
Molecular Formular: C6H13NaO8P
Molecular Mass: 267.126151
Monoisotopic Mass: 267.02457329
SMILES and InChIs

SMILES:
C(C=O)C(C(C(COP(=O)(O)O)O)O)O.[Na]
Canonical SMILES:
O=CCC(C(C(COP(=O)(O)O)O)O)O.[Na]
InChI:
InChI=1S/C6H13O8P.Na/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13;/h2,4-6,8-10H,1,3H2,(H2,11,12,13);
InChIKey:
IZNJIWLEAMRBEY-UHFFFAOYSA-N

Cite this record

CBID:131457 http://www.chembase.cn/molecule-131457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2,3,4-trihydroxy-6-oxohexyl)oxy]phosphonic acid sodium
IUPAC Traditional name
(2,3,4-trihydroxy-6-oxohexyl)oxyphosphonic acid sodium
Synonyms
2-Deoxy-D-glucose 6-phosphate sodium salt
CAS Number
33068-19-8
MDL Number
MFCD00057477
PubChem SID
162225735
24894232
PubChem CID
16219287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4921813  H Acceptors
H Donor LogD (pH = 5.5) -5.382792 
LogD (pH = 7.4) -6.274936  Log P -2.976768 
Molar Refractivity 46.8803 cm3 Polarizability 19.145672 Å3
Polar Surface Area 144.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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