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 |
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| PubChem CID | 142302900 |
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| Molecular Formula | C24H23ClFN7O6 |
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| Molecular Weight | 559.94 g/mol |
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| Exact Mass | 559.14 |
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| IUPAC Name | 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid |
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| SMILES | Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2cnn(Cc3ccccc3)c2)(C(=O)O)C(=O)O)CC1F |
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| 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) |
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| InChIKey | GYBNBILRXFJPSV-UHFFFAOYSA-N |
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| XLogP | 2.10 |
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| TPSA | 180.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).