5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid

C31H45F3N3O11P3 — CID 91092545

About 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid

5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid (PubChem CID 91092545) has the molecular formula C31H45F3N3O11P3 and a molecular weight of 785.63 g/mol. Its IUPAC name is 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid
• PubChem CID: 91092545
• Molecular Formula: C31H45F3N3O11P3
• Molecular Weight: 785.63 g/mol
• Exact Mass: 785.22
• IUPAC Name: 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid
• SMILES: Cc1ncc(C(F)P(=O)(O)O)c(CO)c1O.Cc1ncc(C(F)P(C)(C)=O)c(CO)c1O.Cc1ncc(C(F)P(C)(C)=O)c2c1OC(C)(C)OC2
• InChI: InChI=1S/C13H19FNO3P.C10H15FNO3P.C8H11FNO5P/c1-8-11-10(7-17-13(2,3)18-11)9(6-15-8)12(14)19(4,5)16;1-6-9(14)8(5-13)7(4-12-6)10(11)16(2,3)15;1-4-7(12)6(3-11)5(2-10-4)8(9)16(13,14)15/h6,12H,7H2,1-5H3;4,10,13-14H,5H2,1-3H3;2,8,11-12H,3H2,1H3,(H2,13,14,15)
• InChIKey: UIWDSCAIKSDXRL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 229.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	785.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid?

The IUPAC name of 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid (CID 91092545) is 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid.

What is the SMILES notation for 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid?

The canonical SMILES for 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid is Cc1ncc(C(F)P(=O)(O)O)c(CO)c1O.Cc1ncc(C(F)P(C)(C)=O)c(CO)c1O.Cc1ncc(C(F)P(C)(C)=O)c2c1OC(C)(C)OC2.

What is the InChIKey of 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid?

The InChIKey is UIWDSCAIKSDXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FNO3P.C10H15FNO3P.C8H11FNO5P/c1-8-11-10(7-17-13(2,3)18-11)9(6-15-8)12(14)19(4,5)16;1-6-9(14)8(5-13)7(4-12-6)10(11)16(2,3)15;1-4-7(12)6(3-11)5(2-10-4)8(9)16(13,14)15/h6,12H,7H2,1-5H3;4,10,13-14H,5H2,1-3H3;2,8,11-12H,3H2,1H3,(H2,13,14,15).

What are the key properties of 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid?

5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid has a molecular weight of 785.63 g/mol, XLogP of 6.54, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[dimethylphosphoryl(fluoro)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;5-[dimethylphosphoryl(fluoro)methyl]-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine;[fluoro-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]phosphonic acid is sourced from PubChem (CID 91092545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).