2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid

C20H17ClF4N6O6 — CID 142302885

About 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid

2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid (PubChem CID 142302885) has the molecular formula C20H17ClF4N6O6 and a molecular weight of 548.84 g/mol. Its IUPAC name is 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid
• PubChem CID: 142302885
• Molecular Formula: C20H17ClF4N6O6
• Molecular Weight: 548.84 g/mol
• Exact Mass: 548.08
• IUPAC Name: 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2ccc(C(F)(F)F)nc2)(C(=O)O)C(=O)O)CC1F
• InChI: InChI=1S/C20H17ClF4N6O6/c21-18-29-13(26)12-14(30-18)31(7-28-12)15-10(22)3-9(37-15)6-36-19(16(32)33,17(34)35)4-8-1-2-11(27-5-8)20(23,24)25/h1-2,5,7,9-10,15H,3-4,6H2,(H,32,33)(H,34,35)(H2,26,29,30)
• InChIKey: WWGIDWOJFWECTN-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 175.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.84
LogP ≤ 5	2.27
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-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid?

The IUPAC name of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid (CID 142302885) is 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid.

What is the SMILES notation for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid?

The canonical SMILES for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2ccc(C(F)(F)F)nc2)(C(=O)O)C(=O)O)CC1F.

What is the InChIKey of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid?

The InChIKey is WWGIDWOJFWECTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N6O6/c21-18-29-13(26)12-14(30-18)31(7-28-12)15-10(22)3-9(37-15)6-36-19(16(32)33,17(34)35)4-8-1-2-11(27-5-8)20(23,24)25/h1-2,5,7,9-10,15H,3-4,6H2,(H,32,33)(H,34,35)(H2,26,29,30).

What are the key properties of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid?

2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid has a molecular weight of 548.84 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid is sourced from PubChem (CID 142302885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).