[(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.: 85166-31-0
• Molecular Formula: C₆H₁₅O₁₅P₃
• Molecular Weight: 420.097
• DSSTox Substance ID: DTXSID001015822
• Nikkaji Number: J805.971C
• Wikipedia: Inositol_trisphosphate
• Wikidata: Q138145

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: 877.576°C at 760 mmHg
• PKA: 1.91±0.10(Predicted)
• Flash Point: 484.541°C
• PSA: 290.40000
• Density: 2.25g/cm³
• LogP: -3.48360
• 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

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

There total 133 articles about [(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

C43H47O15P3 → D-myo-inositol 1,4,5-triphosphate (2068-89-5,28841-61-4,72002-56-3,85166-31-0,88269-39-0,91840-07-2,91840-10-7,92216-45-0,93133-75-6,93133-76-7,98102-63-7,109583-09-7,112294-76-5,114418-80-3,114418-81-4,114418-82-5,114418-84-7,114418-85-8,115184-70-8,121251-06-7,121251-11-4,122742-32-9,125135-23-1,129706-79-2,131321-72-7,131321-73-8,131321-75-0,136521-83-0,136597-98-3,136597-99-4,136735-76-7,145163-95-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; under 760 Torr; Ambient temperature;

Reference yield: 100.0%

1L-1,2,4-tri-O-benzyl-3,5,6-tris-O-(o-xylylenedioxyphosphoryl)-myo-inositol (141611-64-5) → D-myo-inositol 1,4,5-triphosphate (2068-89-5,28841-61-4,72002-56-3,85166-31-0,88269-39-0,91840-07-2,91840-10-7,92216-45-0,93133-75-6,93133-76-7,98102-63-7,109583-09-7,112294-76-5,114418-80-3,114418-81-4,114418-82-5,114418-84-7,114418-85-8,115184-70-8,121251-06-7,121251-11-4,122742-32-9,125135-23-1,129706-79-2,131321-72-7,131321-73-8,131321-75-0,136521-83-0,136597-98-3,136597-99-4,136735-76-7,145163-95-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; water; for 24h;

DOI:10.1016/S0040-4039(00)94385-5

Reference yield: 98.5%

(-)-D-3-O-benzyl-2,6-O-bisbenzyloxymethyl-myo-inositol 1,4,5-tris(dibenzyl phosphate) (342789-76-8) → D-myo-inositol 1,4,5-triphosphate (2068-89-5,28841-61-4,72002-56-3,85166-31-0,88269-39-0,91840-07-2,91840-10-7,92216-45-0,93133-75-6,93133-76-7,98102-63-7,109583-09-7,112294-76-5,114418-80-3,114418-81-4,114418-82-5,114418-84-7,114418-85-8,115184-70-8,121251-06-7,121251-11-4,122742-32-9,125135-23-1,129706-79-2,131321-72-7,131321-73-8,131321-75-0,136521-83-0,136597-98-3,136597-99-4,136735-76-7,145163-95-7)

Guidance literature:

With hydrogen; palladium dihydroxide; In methanol; at 20 ℃; for 24h;

DOI:10.1021/jo001575h

upstream raw materials:

1L-1,2,4-tri-O-benzyl-3,5,6-tris-O-(o-xylylenedioxyphosphoryl)-myo-inositol

D-6-O-<2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl>-2,3-O-isopropylidene-myo-inositol 1,4,5-tris(dibenzylphosphate)

(D)-4-O-benzyl-2,3-O-cyclohexylidene-myo-inositol 1,4,5-(hexabenzyl)trisphosphate

1L-1,2,4-tri-O-benzyl-3,5,6-tris-O-dibenzyloxyphosphoryl-myo-inositol

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