About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate (PubChem CID 18611196) has the molecular formula C46H46NO7P
and a molecular weight of 755.85 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate.
Molecular Properties
| Compound Name | [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate |
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| PubChem CID | 18611196 |
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| Molecular Formula | C46H46NO7P |
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| Molecular Weight | 755.85 g/mol |
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| Exact Mass | 755.30 |
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| IUPAC Name | [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate |
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| SMILES | CCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C46H46NO7P/c1-2-44(48)54-43(35-51-46(40-27-15-6-16-28-40,41-29-17-7-18-30-41)42-31-19-8-20-32-42)36-53-55(49,50)52-34-33-47-45(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-25-13-5-14-26-39/h3-32,43,47H,2,33-36H2,1H3,(H,49,50)/t43-/m1/s1 |
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| InChIKey | HAGWTGORDVYZRQ-VZUYHUTRSA-N |
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| XLogP | 9.03 |
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| TPSA | 103.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 755.85 |
| LogP ≤ 5 | 9.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate?
The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate (CID 18611196) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate.
What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate?
The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate is CCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate?
The InChIKey is HAGWTGORDVYZRQ-VZUYHUTRSA-N. The full InChI is InChI=1S/C46H46NO7P/c1-2-44(48)54-43(35-51-46(40-27-15-6-16-28-40,41-29-17-7-18-30-41)42-31-19-8-20-32-42)36-53-55(49,50)52-34-33-47-45(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-25-13-5-14-26-39/h3-32,43,47H,2,33-36H2,1H3,(H,49,50)/t43-/m1/s1.
What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate?
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate has a molecular weight of 755.85 g/mol, XLogP of 9.03, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] propanoate is sourced from PubChem (CID 18611196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).