[acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid

C16H21FN5O6P — CID 123472695

About [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid

[acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid (PubChem CID 123472695) has the molecular formula C16H21FN5O6P and a molecular weight of 429.35 g/mol. Its IUPAC name is [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
• PubChem CID: 123472695
• Molecular Formula: C16H21FN5O6P
• Molecular Weight: 429.35 g/mol
• Exact Mass: 429.12
• IUPAC Name: [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
• SMILES: CC(=O)N(CC1CN(c2ccc(N3C=NN(C)CC3)c(F)c2)C(=O)O1)P(=O)(O)O
• InChI: InChI=1S/C16H21FN5O6P/c1-11(23)22(29(25,26)27)9-13-8-21(16(24)28-13)12-3-4-15(14(17)7-12)20-6-5-19(2)18-10-20/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,25,26,27)
• InChIKey: JDONMULRFJKMID-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?

The IUPAC name of [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid (CID 123472695) is [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid.

What is the SMILES notation for [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?

The canonical SMILES for [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid is CC(=O)N(CC1CN(c2ccc(N3C=NN(C)CC3)c(F)c2)C(=O)O1)P(=O)(O)O.

What is the InChIKey of [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?

The InChIKey is JDONMULRFJKMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN5O6P/c1-11(23)22(29(25,26)27)9-13-8-21(16(24)28-13)12-3-4-15(14(17)7-12)20-6-5-19(2)18-10-20/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,25,26,27).

What are the key properties of [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?

[acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid has a molecular weight of 429.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid is sourced from PubChem (CID 123472695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).