2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid

C24H23ClFN7O6 — CID 142302900

About 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid

2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid (PubChem CID 142302900) has the molecular formula C24H23ClFN7O6 and a molecular weight of 559.94 g/mol. Its IUPAC name is 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid
• PubChem CID: 142302900
• Molecular Formula: C24H23ClFN7O6
• Molecular Weight: 559.94 g/mol
• Exact Mass: 559.14
• IUPAC Name: 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2cnn(Cc3ccccc3)c2)(C(=O)O)C(=O)O)CC1F
• InChI: InChI=1S/C24H23ClFN7O6/c25-23-30-18(27)17-19(31-23)33(12-28-17)20-16(26)6-15(39-20)11-38-24(21(34)35,22(36)37)7-14-8-29-32(10-14)9-13-4-2-1-3-5-13/h1-5,8,10,12,15-16,20H,6-7,9,11H2,(H,34,35)(H,36,37)(H2,27,30,31)
• InChIKey: GYBNBILRXFJPSV-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 180.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.94
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid?

The IUPAC name of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid (CID 142302900) is 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid?

The canonical SMILES for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2cnn(Cc3ccccc3)c2)(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-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid?

The InChIKey is GYBNBILRXFJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O6/c25-23-30-18(27)17-19(31-23)33(12-28-17)20-16(26)6-15(39-20)11-38-24(21(34)35,22(36)37)7-14-8-29-32(10-14)9-13-4-2-1-3-5-13/h1-5,8,10,12,15-16,20H,6-7,9,11H2,(H,34,35)(H,36,37)(H2,27,30,31).

What are the key properties of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid?

2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid has a molecular weight of 559.94 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid is sourced from PubChem (CID 142302900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).