3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid

C17H24F3N6O7P — CID 155542871

About 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid

3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155542871) has the molecular formula C17H24F3N6O7P and a molecular weight of 512.38 g/mol. Its IUPAC name is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155542871
• Molecular Formula: C17H24F3N6O7P
• Molecular Weight: 512.38 g/mol
• Exact Mass: 512.14
• IUPAC Name: 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOP(=O)(OCC)C(Cc1cn(Cc2cnc(C)nc2N)nn1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N6O5P.C2HF3O2/c1-4-25-27(24,26-5-2)13(15(22)23)6-12-9-21(20-19-12)8-11-7-17-10(3)18-14(11)16;3-2(4,5)1(6)7/h7,9,13H,4-6,8H2,1-3H3,(H,22,23)(H2,16,17,18);(H,6,7)
• InChIKey: XVRKIMBOGVIQGX-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 192.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid (CID 155542871) is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid is CCOP(=O)(OCC)C(Cc1cn(Cc2cnc(C)nc2N)nn1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XVRKIMBOGVIQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N6O5P.C2HF3O2/c1-4-25-27(24,26-5-2)13(15(22)23)6-12-9-21(20-19-12)8-11-7-17-10(3)18-14(11)16;3-2(4,5)1(6)7/h7,9,13H,4-6,8H2,1-3H3,(H,22,23)(H2,16,17,18);(H,6,7).

What are the key properties of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid?

3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 512.38 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]-2-diethoxyphosphorylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).