Sodium phytate

C6H17NaO24P6CAS 14306-25-3682.01 g/mol

Open in Covalent MOL file
O−POOHOOPOHOOHOPOHOOHOPOOHHOOPOOHHOOPOOHHONa+
Phosphate

Properties

Molecular formula
C6H17NaO24P6
Molar mass
682.01 g/mol
Exact mass
681.8433 Da
logP
-3.51Crippen estimate
Polar surface area
400.6 Ų
H-bond donors / acceptors
12 / 12
Rotatable bonds
12
Stereocentres
R, S, S, S, 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
14306-25-3
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.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

6 names
  • Myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), sodium salt (1:?)
  • Inositol, hexakis(dihydrogen phosphate) sodium salt, myo-
  • Myo-Inositol, hexakis(dihydrogen phosphate), sodium salt
  • Sodium inositol hexaphosphate
  • Phytic acid sodium salt
  • Inositol hexaphosphate sodium salt

Work with Sodium phytate

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 Phytin3615-82-5Salt Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate129832-03-7Salt, stereoisomer

Similar compounds

Sodium triphosphate13573-18-751 % similar Disodium pyrophosphate7758-16-942 % similar Sodium α-glycerophosphate17603-42-840 % similar Alpha-naphthyl acid phosphate monosodium salt14455-30-235 % similar Sodium 2-naphthalenyl phosphate (1:1)14463-68-435 % similar Sodium glucose 6-phosphate54010-71-833 % similar Monosodium phosphate7558-80-733 % similar Monosodium phosphate89140-32-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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