[5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C17H24ClFN4O6 — CID 123141124

About [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 123141124) has the molecular formula C17H24ClFN4O6 and a molecular weight of 434.85 g/mol. Its IUPAC name is [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 123141124
• Molecular Formula: C17H24ClFN4O6
• Molecular Weight: 434.85 g/mol
• Exact Mass: 434.14
• IUPAC Name: [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCC1(CCl)OC(n2ncc(N)nc2=O)C(F)C1OC(=O)C(C)C
• InChI: InChI=1S/C17H24ClFN4O6/c1-8(2)14(24)27-7-17(6-18)12(28-15(25)9(3)4)11(19)13(29-17)23-16(26)22-10(20)5-21-23/h5,8-9,11-13H,6-7H2,1-4H3,(H2,20,22,26)
• InChIKey: IOKMWNQBCJOQDF-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 135.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.85
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 123141124) is [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(CCl)OC(n2ncc(N)nc2=O)C(F)C1OC(=O)C(C)C.

What is the InChIKey of [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is IOKMWNQBCJOQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4O6/c1-8(2)14(24)27-7-17(6-18)12(28-15(25)9(3)4)11(19)13(29-17)23-16(26)22-10(20)5-21-23/h5,8-9,11-13H,6-7H2,1-4H3,(H2,20,22,26).

What are the key properties of [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 434.85 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 123141124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).