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129832-03-7 molecular structure
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dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate

ChemBase ID: 287288
Molecular Formular: C6H16K2O24P6
Molecular Mass: 736.216006
Monoisotopic Mass: 735.77313453
SMILES and InChIs

SMILES:
O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.[K+].[K+]
Canonical SMILES:
[O-]P(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)[O-].[K+].[K+]
InChI:
InChI=1S/C6H18O24P6.2K/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/t1-,2-,3-,4-,5-,6+;;
InChIKey:
LFTTXUFEVNNTHA-NNIOUFHTSA-L

Cite this record

CBID:287288 http://www.chembase.cn/molecule-287288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
IUPAC Traditional name
dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
Synonyms
Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
CAS Number
129832-03-7
MDL Number
MFCD00133773
PubChem SID
180672819
PubChem CID
22838972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD134707 Please log in.
Data Source Data ID
PubChem 22838972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.1432375  H Acceptors 18 
H Donor 10  LogD (pH = 5.5) -14.68515 
LogD (pH = 7.4) -20.04918  Log P -4.523406 
Molar Refractivity 98.769 cm3 Polarizability 42.975918 Å3
Polar Surface Area 406.22 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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