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

C24H27FNO5PS — CID 46206106

IUPAC[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C24H27FNO5PS/c1-17-2-8-20(9-3-17)33-21-10-11-22(23(25)14-21)19-6-4-18(5-7-19)12-13-24(26,15-27)16-31-32(28,29)30/h2-11,14,27H,12-13,15-16,26H2,1H3,(H2,28,29,30)
InChIKeyXLSUBSWAZGYKFU-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.68
Rot. Bonds10

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

[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46206106) has the molecular formula C24H27FNO5PS and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46206106
Molecular FormulaC24H27FNO5PS
Molecular Weight491.52 g/mol
Exact Mass491.13
IUPAC Name[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C24H27FNO5PS/c1-17-2-8-20(9-3-17)33-21-10-11-22(23(25)14-21)19-6-4-18(5-7-19)12-13-24(26,15-27)16-31-32(28,29)30/h2-11,14,27H,12-13,15-16,26H2,1H3,(H2,28,29,30)
InChIKeyXLSUBSWAZGYKFU-UHFFFAOYSA-N
XLogP4.68
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.68
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-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46206106) is [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is XLSUBSWAZGYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FNO5PS/c1-17-2-8-20(9-3-17)33-21-10-11-22(23(25)14-21)19-6-4-18(5-7-19)12-13-24(26,15-27)16-31-32(28,29)30/h2-11,14,27H,12-13,15-16,26H2,1H3,(H2,28,29,30).
What are the key properties of [2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 491.52 g/mol, XLogP of 4.68, 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-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46206106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).