2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid

C21H20ClF4N5O7 — CID 142302903

About 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid (PubChem CID 142302903) has the molecular formula C21H20ClF4N5O7 and a molecular weight of 565.86 g/mol. Its IUPAC name is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
• PubChem CID: 142302903
• Molecular Formula: C21H20ClF4N5O7
• Molecular Weight: 565.86 g/mol
• Exact Mass: 565.10
• IUPAC Name: 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
• SMILES: COC(COC(Cc1cccc(OC(F)(F)F)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C21H20ClF4N5O7/c1-36-12(6-13(23)31-9-28-14-15(27)29-19(22)30-16(14)31)8-37-20(17(32)33,18(34)35)7-10-3-2-4-11(5-10)38-21(24,25)26/h2-5,9,12-13H,6-8H2,1H3,(H,32,33)(H,34,35)(H2,27,29,30)
• InChIKey: QQPBHEGNZBUSSR-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 171.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.86
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?

The IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid (CID 142302903) is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid.

What is the SMILES notation for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?

The canonical SMILES for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid is COC(COC(Cc1cccc(OC(F)(F)F)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21.

What is the InChIKey of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?

The InChIKey is QQPBHEGNZBUSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O7/c1-36-12(6-13(23)31-9-28-14-15(27)29-19(22)30-16(14)31)8-37-20(17(32)33,18(34)35)7-10-3-2-4-11(5-10)38-21(24,25)26/h2-5,9,12-13H,6-8H2,1H3,(H,32,33)(H,34,35)(H2,27,29,30).

What are the key properties of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid has a molecular weight of 565.86 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 142302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).