1-Monomethylphosphoinositol 4,5-bisphosphate
Basic information
- CAS
113872-20-1- Standard SMILES
COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O- InChIKey
AYDUDQWKUZVAGV-ARYBSUEZSA-N- Molecular formula
- C7H17O15P3
- Average molar mass
- 434.12 g/mol
- Monoisotopic mass
- 433.97803082
Overview
from Swiss mouse 3T3 cell culture
Names & identifiers
- Preferred name
- 1-Monomethylphosphoinositol 4,5-bisphosphate
- IUPAC
- methyl [(1S,2S,3R,4S,5S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl] hydrogen phosphate
- English name
- 1-monomethylphosphoinositol 4,5-bisphosphate
- Molecular formula
- C7H17O15P3
- Molecular weight
- 434.12
Names & synonyms
Meinsp31-Monomethylphosphoinositol 4,5-bisphosphate113872-20-1RefChem:76425DTXSID60921227(1S,2S,3R,4S,5S,6R)-3,4,6-trihydroxy-5-{[hydroxy(methoxy)phosphoryl]oxy}cyclohexane-1,2-diyl bis[dihydrogen (phosphate)]3,4,6-Trihydroxy-5-{[hydroxy(methoxy)phosphoryl]oxy}cyclohexane-1,2-diyl bis[dihydrogen (phosphate)]myo-Inositol, 4,5-bis(dihydrogen phosphate) 1-(methyl hydrogen phosphate) (9CI)
Database identifiers
- CAS
113872-20-1- PubChem CID
- 195047
- DTXSID
DTXSID60921227
Properties
Computed structural properties
- XLogP
- -6.5
- Topological polar surface area
- 250 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 596
Physicochemical properties
- Boiling point
- 785.2 · 785.2±70.0 °C(Predicted)
- Density
- 2.05 · 2.05±0.1 g/cm3(Predicted)
- pka
- 1.34 · 1.34±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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