myo-Inositol, 2-deoxy-2,2-difluoro-, 1,4,5-tris(dihydrogen phosphate)
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Basic information
- CAS
132488-75-6- Standard SMILES
O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(F)(F)C(O)C1OP(=O)(O)O- InChIKey
JEHSVQICCQDKLQ-UHFFFAOYSA-N- Molecular formula
- C6H13F2O14P3
- Average molar mass
- 440.08 g/mol
- Monoisotopic mass
- 439.9486224
Overview
structure given in first source
Names & identifiers
- Preferred name
- myo-Inositol, 2-deoxy-2,2-difluoro-, 1,4,5-tris(dihydrogen phosphate)
- IUPAC
- (2,2-difluoro-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl) dihydrogen phosphate
- English name
- 2,2-difluoro-2-deoxy-inositol 1,4,5-trisphosphate
- Molecular formula
- C6H13F2O14P3
- Molecular weight
- 440.08
Names & synonyms
132488-75-62,2-Difluoro-2-deoxy-inositol 1,4,5-trisphosphate2,2-F-IP3RefChem:926308myo-Inositol, 2-deoxy-2,2-difluoro-, 1,4,5-tris(dihydrogen phosphate)CHEMBL1161466JEHSVQICCQDKLQ-UHFFFAOYSA-NDL-2,2-Difluoro-2-deoxy-myo-inositol 1,4,5-trisphosphateDTXSID60927704DL-myo-Inositol, 2-deoxy-2,2-difluoro-, 1,4,5-tris(dihydrogen phosphate)5,5-Difluoro-3,6-dihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]myo-Inositol, 2-deoxy-2,2-difluoro-, 1,4,5-tris(dihydrogen phosphate) (9CI)
Database identifiers
- CAS
132488-75-6- PubChem CID
- 125545
- DTXSID
DTXSID60927704- ChEMBL
CHEMBL1161466
Properties
Computed structural propertiesFilling in
- XLogP
- -5.7
- Topological polar surface area
- 241 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 622
Physicochemical properties
- Boiling point
- 849.008 · 849.008±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.21 · 2.210±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.906 · 1.906±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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