[(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate

C43H42NO6P — CID 18611201

IUPAC[(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate
SMILESO=P(O)(OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H42NO6P/c45-33-41(34-48-43(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)50-51(46,47)49-32-31-44-42(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,41,44-45H,31-34H2,(H,46,47)/t41-/m0/s1
InChIKeyOPRCHOWTMZFKCN-RWYGWLOXSA-N
MW699.78 g/mol
LogP8.07
Rot. Bonds17

About [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate

[(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate (PubChem CID 18611201) has the molecular formula C43H42NO6P and a molecular weight of 699.78 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate
PubChem CID18611201
Molecular FormulaC43H42NO6P
Molecular Weight699.78 g/mol
Exact Mass699.27
IUPAC Name[(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate
SMILESO=P(O)(OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H42NO6P/c45-33-41(34-48-43(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)50-51(46,47)49-32-31-44-42(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,41,44-45H,31-34H2,(H,46,47)/t41-/m0/s1
InChIKeyOPRCHOWTMZFKCN-RWYGWLOXSA-N
XLogP8.07
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate?
The IUPAC name of [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate (CID 18611201) is [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate.
What is the SMILES notation for [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate?
The canonical SMILES for [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate is O=P(O)(OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate?
The InChIKey is OPRCHOWTMZFKCN-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H42NO6P/c45-33-41(34-48-43(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)50-51(46,47)49-32-31-44-42(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,41,44-45H,31-34H2,(H,46,47)/t41-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate?
[(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate has a molecular weight of 699.78 g/mol, XLogP of 8.07, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-trityloxypropan-2-yl] 2-(tritylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 18611201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).