Basic information
- CAS
28841-62-5- Standard SMILES
O=P(O)(O)OC1[C@H](OP(=O)(O)O)[C@H](O)C(O)[C@H](O)[C@H]1OP(=O)(O)O- InChIKey
GKDKOMAJZATYAY-UOTPTPDRSA-N- Molecular formula
- C6H15O15P3
- Average molar mass
- 420.1 g/mol
Overview
See also: alpha-Trinositol (annotation moved to).
Names & identifiers
- Preferred name
- Atrinositol
- IUPAC
- [(1R,2R,4S,5R)-2,3,4-trihydroxy-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
- English name
- inositol 1,2,6-triphosphate
- Molecular formula
- C6H15O15P3
- Molecular weight
- 420.1
Names & synonyms
Atrinositol28841-62-5alpha-TrinositolAtrinositol [INN]PP-56.alpha.-trinositolPP56VYF3049W3ND-myo-Inositol 1,2,6-tris(dihydrogen phosphate)(1R,2S,3R,4R,5S,6S)-4,5,6-trihydroxycyclohexane-1,2,3-triyl tris(dihydrogen phosphate)1D-myo-inositol 1,2,6-trisphosphateUNII-VYF3049W3N
Show more names
α-TrinositolAltrinositolinositol 1,2,6-triphosphateinositol 1,2,6-trisphosphatemyo-Inositol 1,2,6-triphosphoric acidD-myo-Inositol-1,2,6-triphosphoric acidD-myo-Inositol, 1,2,6-tris(dihydrogen phosphate)[(2R,3S,5R,6R)-3,4,5-Trihydroxy-2,6-diphosphonooxycyclohexyl]dihydrogenphosphate
PP 56-TrinositolI+/--TrinositolMyo-Inositol Impurity 4SCHEMBL636077orb1698286CHEMBL2106016SCHEMBL29370539
Database identifiers
- CAS
28841-62-5- PubChem CID
- 65762
- DTXSID
DTXSID701317926- ChEMBL
CHEMBL2106016- UNII
- VYF3049W3N
- Nikkaji
- J274.758H、J764.095A
Properties
Computed structural properties
- XLogP
- -7
- Topological polar surface area
- 261 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Boiling point
- 839.154 · 839.154±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.25 · 2.250±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.605 · 1.605±0.10(predicted)
- FDA UNII
- 3049 W3N · VYF3049W3N
Chemistry & industry
Applications
Usesα-Trinositol (PP 56) is an isomer of the intracellular messenger IP3. α-Trinositol can be used in the study of in vitro cytotoxicity and glutamate-induced glial cytotoxic swelling and injury[1].
Suppliers7 total
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Related reactions
2 records
Compound notes
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