[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate

C17H18F3N5O5P+ — CID 153297648

About [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate

[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate (PubChem CID 153297648) has the molecular formula C17H18F3N5O5P+ and a molecular weight of 460.33 g/mol. Its IUPAC name is [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
• PubChem CID: 153297648
• Molecular Formula: C17H18F3N5O5P+
• Molecular Weight: 460.33 g/mol
• Exact Mass: 460.10
• IUPAC Name: [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
• SMILES: C[C@@H](c1ncncc1F)[C@](O)(Cn1c[n+](COP(=O)(O)O)cn1)c1ccc(F)cc1F
• InChI: InChI=1S/C17H17F3N5O5P/c1-11(16-15(20)5-21-7-22-16)17(26,13-3-2-12(18)4-14(13)19)6-25-9-24(8-23-25)10-30-31(27,28)29/h2-5,7-9,11,26H,6,10H2,1H3,(H-,27,28,29)/p+1/t11-,17+/m0/s1
• InChIKey: BMFJQPAOUWHWTJ-APPDUMDISA-O
• XLogP: 1.14
• TPSA: 134.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.33
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate (CID 153297648) is [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate?

The canonical SMILES for [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate is C[C@@H](c1ncncc1F)[C@](O)(Cn1c[n+](COP(=O)(O)O)cn1)c1ccc(F)cc1F.

What is the InChIKey of [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate?

The InChIKey is BMFJQPAOUWHWTJ-APPDUMDISA-O. The full InChI is InChI=1S/C17H17F3N5O5P/c1-11(16-15(20)5-21-7-22-16)17(26,13-3-2-12(18)4-14(13)19)6-25-9-24(8-23-25)10-30-31(27,28)29/h2-5,7-9,11,26H,6,10H2,1H3,(H-,27,28,29)/p+1/t11-,17+/m0/s1.

What are the key properties of [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate?

[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate has a molecular weight of 460.33 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 153297648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).