tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate

C63H57N6O19P — CID 90120498

IUPACtris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)N=O)[C@@H](O)c1cc(COP(=O)(OCc2cc([C@H](O)[C@](C)(OCc3ccc(-c4ccccc4)cc3)C(=O)N=O)no2)OCc2cc([C@H](O)[C@](C)(OCc3ccc(-c4ccccc4)cc3)C(=O)N=O)no2)on1
InChIInChI=1S/C63H57N6O19P/c1-61(58(73)64-76,80-34-40-19-25-46(26-20-40)43-13-7-4-8-14-43)55(70)52-31-49(86-67-52)37-83-89(79,84-38-50-32-53(68-87-50)56(71)62(2,59(74)65-77)81-35-41-21-27-47(28-22-41)44-15-9-5-10-16-44)85-39-51-33-54(69-88-51)57(72)63(3,60(75)66-78)82-36-42-23-29-48(30-24-42)45-17-11-6-12-18-45/h4-33,55-57,70-72H,34-39H2,1-3H3/t55-,56-,57-,61-,62-,63-/m0/s1
InChIKeyKUEKWKYCXVMFOL-FRAJVJQYSA-N
MW1233.15 g/mol
LogP11.62
Rot. Bonds30

About tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate

tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate (PubChem CID 90120498) has the molecular formula C63H57N6O19P and a molecular weight of 1233.15 g/mol. Its IUPAC name is tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate
PubChem CID90120498
Molecular FormulaC63H57N6O19P
Molecular Weight1233.15 g/mol
Exact Mass1232.34
IUPAC Nametris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)N=O)[C@@H](O)c1cc(COP(=O)(OCc2cc([C@H](O)[C@](C)(OCc3ccc(-c4ccccc4)cc3)C(=O)N=O)no2)OCc2cc([C@H](O)[C@](C)(OCc3ccc(-c4ccccc4)cc3)C(=O)N=O)no2)on1
InChIInChI=1S/C63H57N6O19P/c1-61(58(73)64-76,80-34-40-19-25-46(26-20-40)43-13-7-4-8-14-43)55(70)52-31-49(86-67-52)37-83-89(79,84-38-50-32-53(68-87-50)56(71)62(2,59(74)65-77)81-35-41-21-27-47(28-22-41)44-15-9-5-10-16-44)85-39-51-33-54(69-88-51)57(72)63(3,60(75)66-78)82-36-42-23-29-48(30-24-42)45-17-11-6-12-18-45/h4-33,55-57,70-72H,34-39H2,1-3H3/t55-,56-,57-,61-,62-,63-/m0/s1
InChIKeyKUEKWKYCXVMFOL-FRAJVJQYSA-N
XLogP11.62
TPSA350.73 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.15
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate?
The IUPAC name of tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate (CID 90120498) is tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate.
What is the SMILES notation for tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate?
The canonical SMILES for tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate is C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)N=O)[C@@H](O)c1cc(COP(=O)(OCc2cc([C@H](O)[C@](C)(OCc3ccc(-c4ccccc4)cc3)C(=O)N=O)no2)OCc2cc([C@H](O)[C@](C)(OCc3ccc(-c4ccccc4)cc3)C(=O)N=O)no2)on1.
What is the InChIKey of tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate?
The InChIKey is KUEKWKYCXVMFOL-FRAJVJQYSA-N. The full InChI is InChI=1S/C63H57N6O19P/c1-61(58(73)64-76,80-34-40-19-25-46(26-20-40)43-13-7-4-8-14-43)55(70)52-31-49(86-67-52)37-83-89(79,84-38-50-32-53(68-87-50)56(71)62(2,59(74)65-77)81-35-41-21-27-47(28-22-41)44-15-9-5-10-16-44)85-39-51-33-54(69-88-51)57(72)63(3,60(75)66-78)82-36-42-23-29-48(30-24-42)45-17-11-6-12-18-45/h4-33,55-57,70-72H,34-39H2,1-3H3/t55-,56-,57-,61-,62-,63-/m0/s1.
What are the key properties of tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate?
tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate has a molecular weight of 1233.15 g/mol, XLogP of 11.62, 30 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate is sourced from PubChem (CID 90120498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).