[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C23H25FNO5PS — CID 46206105

IUPAC[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIInChI=1S/C23H25FNO5PS/c24-22-14-20(32-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-30-31(27,28)29/h1-11,14,26H,12-13,15-16,25H2,(H2,27,28,29)
InChIKeyARGUPDFFGZRWBD-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.38
Rot. Bonds10

About [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46206105) has the molecular formula C23H25FNO5PS and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46206105
Molecular FormulaC23H25FNO5PS
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Name[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIInChI=1S/C23H25FNO5PS/c24-22-14-20(32-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-30-31(27,28)29/h1-11,14,26H,12-13,15-16,25H2,(H2,27,28,29)
InChIKeyARGUPDFFGZRWBD-UHFFFAOYSA-N
XLogP4.38
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46206105) is [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is ARGUPDFFGZRWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FNO5PS/c24-22-14-20(32-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-30-31(27,28)29/h1-11,14,26H,12-13,15-16,25H2,(H2,27,28,29).
What are the key properties of [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 477.49 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46206105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).