D-Myo-inositol 1,4,5-trisphosphate hexapotassium salt

C₆H₉K₆O₁₅P₃CAS 103476-24-0648.63 g/mol

Open in Covalent MOL file

Alcohol Phosphate

Properties

Molecular formula: C₆H₉K₆O₁₅P₃
Molar mass: 648.63 g/mol
Exact mass: 647.6977 Da
logP: -25.25Crippen estimate
Polar surface area: 278.0 Å²
H-bond donors / acceptors: 3 / 15
Rotatable bonds: 6
Stereocentres: R, S, R, R, S, Rin SMILES atom order

Identifiers

CAS number

103476-24-0

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+]

InChIKey

DVOPWCOAGWTTEN-PPKFVSOLSA-H

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with D-Myo-inositol 1,4,5-trisphosphate hexapotassium salt

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

Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate129832-03-756 % similar α-D-Glucopyranose, 1-(dihydrogen phosphate), dipotassium salt, dihydrate5996-14-548 % similar Potassium pyrophosphate7320-34-543 % similar α-D-Glucopyranosyl phosphate disodium salt56401-20-840 % similar Phytin3615-82-539 % similar Dipotassium glucose-6-phosphate5996-17-839 % similar Potassium tripolyphosphate13845-36-838 % similar Sodium β-glycerophosphate819-83-036 % similar

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

Elsewhere

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