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 |
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| PubChem CID | 142302885 |
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| Molecular Formula | C20H17ClF4N6O6 |
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| Molecular Weight | 548.84 g/mol |
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| Exact Mass | 548.08 |
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| IUPAC Name | 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid |
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| SMILES | Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2ccc(C(F)(F)F)nc2)(C(=O)O)C(=O)O)CC1F |
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| 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) |
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| InChIKey | WWGIDWOJFWECTN-UHFFFAOYSA-N |
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| XLogP | 2.27 |
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| TPSA | 175.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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-[[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).