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

C21H20ClFN6O6 — CID 142388937

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

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid (PubChem CID 142388937) has the molecular formula C21H20ClFN6O6 and a molecular weight of 506.88 g/mol. Its IUPAC name is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid
• PubChem CID: 142388937
• Molecular Formula: C21H20ClFN6O6
• Molecular Weight: 506.88 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid
• SMILES: COC(COC(Cc1ccc(C#N)cc1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C21H20ClFN6O6/c1-34-13(6-14(23)29-10-26-15-16(25)27-20(22)28-17(15)29)9-35-21(18(30)31,19(32)33)7-11-2-4-12(8-24)5-3-11/h2-5,10,13-14H,6-7,9H2,1H3,(H,30,31)(H,32,33)(H2,25,27,28)
• InChIKey: KTGNWUHVBJEXGK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 186.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.88
LogP ≤ 5	1.97
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-[(4-cyanophenyl)methyl]propanedioic acid?

The IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid (CID 142388937) is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid.

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

The canonical SMILES for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid is COC(COC(Cc1ccc(C#N)cc1)(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-[(4-cyanophenyl)methyl]propanedioic acid?

The InChIKey is KTGNWUHVBJEXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O6/c1-34-13(6-14(23)29-10-26-15-16(25)27-20(22)28-17(15)29)9-35-21(18(30)31,19(32)33)7-11-2-4-12(8-24)5-3-11/h2-5,10,13-14H,6-7,9H2,1H3,(H,30,31)(H,32,33)(H2,25,27,28).

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

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid has a molecular weight of 506.88 g/mol, XLogP of 1.97, 11 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-[(4-cyanophenyl)methyl]propanedioic acid is sourced from PubChem (CID 142388937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).