Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate

C6H16K2O24P6CAS 129832-03-7736.21 g/mol

Open in Covalent MOL file
OPOHOOHOPOHOOHOPOOHHOOPOO−O−OPOOHOHOPOHOOHK+K+
Phosphate

Properties

Molecular formula
C6H16K2O24P6
Molar mass
736.21 g/mol
Exact mass
735.7731 Da
logP
-10.39Crippen estimate
Polar surface area
406.2 Ų
H-bond donors / acceptors
10 / 14
Rotatable bonds
12
Stereocentres
R, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
129832-03-7
SMILES
[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O.[K+].[K+]
InChIKey
LFTTXUFEVNNTHA-OKBOCSEJSA-L
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+;;/m0../s1

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Names and synonyms

1 names
  • Inositol hexaphosphoric acid dipotassium salt

Work with Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phytic acid83-86-3Free acid, stereoisomer Phytin3615-82-5Salt, stereoisomer Sodium phytate14306-25-3Salt, stereoisomer

Similar compounds

D-Myo-inositol 1,4,5-trisphosphate hexapotassium salt103476-24-056 % similar Copper pyrophosphate10102-90-644 % similar Disodium pyrophosphate7758-16-944 % similar Potassium pyrophosphate7320-34-543 % similar Manganese violet10101-66-340 % similar Aluminum dihydrogen tripolyphosphate13939-25-838 % similar Potassium tripolyphosphate13845-36-838 % similar Calcium glycerophosphate27214-00-236 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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