[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate

C47H48NO7P — CID 18611192

IUPAC[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H48NO7P/c1-2-21-45(49)55-44(36-52-47(41-28-15-6-16-29-41,42-30-17-7-18-31-42)43-32-19-8-20-33-43)37-54-56(50,51)53-35-34-48-46(38-22-9-3-10-23-38,39-24-11-4-12-25-39)40-26-13-5-14-27-40/h3-20,22-33,44,48H,2,21,34-37H2,1H3,(H,50,51)/t44-/m1/s1
InChIKeyLEXVKUZXXHHQQX-USYZEHPZSA-N
MW769.88 g/mol
LogP9.42
Rot. Bonds20

About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate (PubChem CID 18611192) has the molecular formula C47H48NO7P and a molecular weight of 769.88 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate
PubChem CID18611192
Molecular FormulaC47H48NO7P
Molecular Weight769.88 g/mol
Exact Mass769.32
IUPAC Name[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H48NO7P/c1-2-21-45(49)55-44(36-52-47(41-28-15-6-16-29-41,42-30-17-7-18-31-42)43-32-19-8-20-33-43)37-54-56(50,51)53-35-34-48-46(38-22-9-3-10-23-38,39-24-11-4-12-25-39)40-26-13-5-14-27-40/h3-20,22-33,44,48H,2,21,34-37H2,1H3,(H,50,51)/t44-/m1/s1
InChIKeyLEXVKUZXXHHQQX-USYZEHPZSA-N
XLogP9.42
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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] butanoate?
The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate (CID 18611192) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate.
What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate?
The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is LEXVKUZXXHHQQX-USYZEHPZSA-N. The full InChI is InChI=1S/C47H48NO7P/c1-2-21-45(49)55-44(36-52-47(41-28-15-6-16-29-41,42-30-17-7-18-31-42)43-32-19-8-20-33-43)37-54-56(50,51)53-35-34-48-46(38-22-9-3-10-23-38,39-24-11-4-12-25-39)40-26-13-5-14-27-40/h3-20,22-33,44,48H,2,21,34-37H2,1H3,(H,50,51)/t44-/m1/s1.
What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate?
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] butanoate has a molecular weight of 769.88 g/mol, XLogP of 9.42, 20 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] butanoate is sourced from PubChem (CID 18611192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).