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140385-74-6 molecular structure
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hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate

ChemBase ID: 134222
Molecular Formular: C6H9K6O15P3
Molecular Mass: 648.637743
Monoisotopic Mass: 647.69766956
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O.[K+].[K+].[K+].[K+].[K+].[K+]
Canonical SMILES:
O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O.[K+].[K+].[K+].[K+].[K+].[K+]
InChI:
InChI=1S/C6H15O15P3.6K/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;;;;/q;6*+1/p-6/t1-,2-,3+,4+,5+,6+;;;;;;/m1....../s1
InChIKey:
DVOPWCOAGWTTEN-JQLBQNGOSA-H

Cite this record

CBID:134222 http://www.chembase.cn/molecule-134222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
IUPAC Traditional name
hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
Synonyms
D-myo-Inositol 1,3,4-tris-phosphate hexapotassium salt
CAS Number
140385-74-6
MDL Number
MFCD00216138
PubChem SID
24896165
162228499
PubChem CID
16760515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I9892 external link Add to cart Please log in.
Data Source Data ID
PubChem 16760515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.5363206  H Acceptors 12 
H Donor LogD (pH = 5.5) -11.57853 
LogD (pH = 7.4) -15.176788  Log P -4.1527076 
Molar Refractivity 61.6635 cm3 Polarizability 28.377249 Å3
Polar Surface Area 277.95 Å2 Rotatable Bonds
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 - I9892 external link
Biochem/physiol Actions
Occurs naturally in carbachol-stimulated rat parotid glands1 and in adrenal glomerular cells.2
Quality
Contains excess sodium.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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