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dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
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ChemBase ID:
287288
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Molecular Formular:
C6H16K2O24P6
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Molecular Mass:
736.216006
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Monoisotopic Mass:
735.77313453
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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
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Cite this record
CBID:287288 http://www.chembase.cn/molecule-287288.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
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IUPAC Traditional name
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dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
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Synonyms
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Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.1432375
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H Acceptors
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18
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H Donor
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10
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LogD (pH = 5.5)
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-14.68515
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LogD (pH = 7.4)
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-20.04918
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Log P
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-4.523406
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Molar Refractivity
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98.769 cm3
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Polarizability
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42.975918 Å3
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Polar Surface Area
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406.22 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent