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

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 Å²
H-bond donors / acceptors: 10 / 14
Rotatable bonds: 12
Stereocentres: R, R, R, Sin SMILES atom order

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

Similar compounds

Phytin3615-82-571 % similar Phytic acid83-86-360 % similar D-Myo-inositol 1,4,5-trisphosphate hexapotassium salt103476-24-056 % similar Sodium phytate14306-25-350 % similar Iron(III) pyrophosphate10058-44-344 % similar Copper pyrophosphate10102-90-644 % similar Disodium pyrophosphate7758-16-944 % similar Potassium pyrophosphate7320-34-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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