chempirical

Sodium phytate

C6H17NaO24P6CAS 14306-25-3682.01 g/mol

Open in Covalent MOL file
O−POHOOOPOOHOHOPOOHOHOPOHOOHOPOHOHOOPOOHHONa+
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

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+]
InChIKey
PZCMBBUEUBFPHB-ZLVNENNRNA-N
InChI
InChI=1/C6H18O24P6.Na/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);/t1-,2-,3-,4+,5-,6-;

Weigh it out

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

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

Similar compounds

Phytic acid83-86-358 % similar Sodium triphosphate13573-18-751 % similar Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate129832-03-750 % similar Phytin3615-82-546 % similar Disodium pyrophosphate7758-16-942 % similar Sodium α-glycerophosphate17603-42-840 % similar Sodium 2-naphthalenyl phosphate (1:1)14463-68-435 % similar Sodium glucose 6-phosphate54010-71-833 % similar

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

Elsewhere

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