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

C18H21F2N5O5P+ — CID 153297656

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

[1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate (PubChem CID 153297656) has the molecular formula C18H21F2N5O5P+ and a molecular weight of 456.37 g/mol. Its IUPAC name is [1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
• PubChem CID: 153297656
• Molecular Formula: C18H21F2N5O5P+
• Molecular Weight: 456.37 g/mol
• Exact Mass: 456.12
• IUPAC Name: [1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate
• SMILES: Cc1cncnc1[C@H](C)[C@](O)(Cn1c[n+](COP(=O)(O)O)cn1)c1ccc(F)cc1F
• InChI: InChI=1S/C18H20F2N5O5P/c1-12-6-21-8-22-17(12)13(2)18(26,15-4-3-14(19)5-16(15)20)7-25-10-24(9-23-25)11-30-31(27,28)29/h3-6,8-10,13,26H,7,11H2,1-2H3,(H-,27,28,29)/p+1/t13-,18+/m0/s1
• InChIKey: GQZMNSFFOJAZCC-SCLBCKFNSA-O
• XLogP: 1.31
• 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	456.37
LogP ≤ 5	1.31
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)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate (CID 153297656) is [1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate is Cc1cncnc1[C@H](C)[C@](O)(Cn1c[n+](COP(=O)(O)O)cn1)c1ccc(F)cc1F.

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

The InChIKey is GQZMNSFFOJAZCC-SCLBCKFNSA-O. The full InChI is InChI=1S/C18H20F2N5O5P/c1-12-6-21-8-22-17(12)13(2)18(26,15-4-3-14(19)5-16(15)20)7-25-10-24(9-23-25)11-30-31(27,28)29/h3-6,8-10,13,26H,7,11H2,1-2H3,(H-,27,28,29)/p+1/t13-,18+/m0/s1.

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

[1-[(2R,3S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate has a molecular weight of 456.37 g/mol, XLogP of 1.31, 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)-2-hydroxy-3-(5-methylpyrimidin-4-yl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 153297656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).