About benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 135908423) has the molecular formula C24H26FN6O7P
and a molecular weight of 560.48 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate |
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| PubChem CID | 135908423 |
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| Molecular Formula | C24H26FN6O7P |
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| Molecular Weight | 560.48 g/mol |
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| Exact Mass | 560.16 |
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| IUPAC Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate |
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| SMILES | C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccc(F)cc1)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C24H26FN6O7P/c1-16(23(33)36-13-17-5-3-2-4-6-17)30-39(34,38-19-9-7-18(25)8-10-19)37-12-11-35-15-31-14-27-20-21(31)28-24(26)29-22(20)32/h2-10,14,16H,11-13,15H2,1H3,(H,30,34)(H3,26,28,29,32)/t16-,39?/m0/s1 |
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| InChIKey | XGFQNKACCKRNMN-CRMMKSMKSA-N |
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| XLogP | 2.74 |
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| TPSA | 172.68 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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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 | 560.48 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (CID 135908423) is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is XGFQNKACCKRNMN-CRMMKSMKSA-N. The full InChI is InChI=1S/C24H26FN6O7P/c1-16(23(33)36-13-17-5-3-2-4-6-17)30-39(34,38-19-9-7-18(25)8-10-19)37-12-11-35-15-31-14-27-20-21(31)28-24(26)29-22(20)32/h2-10,14,16H,11-13,15H2,1H3,(H,30,34)(H3,26,28,29,32)/t16-,39?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 560.48 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 135908423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).