[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

Base Information

• Chemical Name: [(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
• CAS No.: 27121-73-9
• Molecular Formula: C6H9Na6O15P3
• Molecular Weight: 551.99
• DSSTox Substance ID: DTXSID001015822
• Nikkaji Number: J805.971C
• Wikipedia: Inositol_trisphosphate
• Wikidata: Q138145
• Mol file: 27121-73-9.mol

Synonyms:inositol 1,3,6-triphosphate;myo-inositol 1,3,6-triphosphate

Chemical Property of [(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 839.154°C at 760 mmHg
• Flash Point: 461.304°C
• PSA: 307.38000
• Density: 2.25g/cm³
• LogP: -0.85440
• Storage Temp.: −20°C
• Solubility.: H2O: soluble
• XLogP3: -7
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 6
• Exact Mass: 419.96238076
• Heavy Atom Count: 24
• Complexity: 574

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
• Isomeric SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O