About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate (PubChem CID 136953905) has the molecular formula C24H25FN5O6PS
and a molecular weight of 561.53 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate.
Molecular Properties
| Compound Name | S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate |
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| PubChem CID | 136953905 |
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| Molecular Formula | C24H25FN5O6PS |
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| Molecular Weight | 561.53 g/mol |
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| Exact Mass | 561.12 |
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| IUPAC Name | S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate |
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| SMILES | Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccccc2)OCc2cccc(F)c2)c(=O)[nH]1 |
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| InChI | InChI=1S/C24H25FN5O6PS/c25-19-8-4-5-17(13-19)14-36-37(33,35-11-12-38-23(32)18-6-2-1-3-7-18)16-34-10-9-30-15-27-20-21(30)28-24(26)29-22(20)31/h1-8,13,15H,9-12,14,16H2,(H3,26,28,29,31) |
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| InChIKey | WFAHQAUIKATNPO-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 151.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.53 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate (CID 136953905) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate is Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccccc2)OCc2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate?
The InChIKey is WFAHQAUIKATNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN5O6PS/c25-19-8-4-5-17(13-19)14-36-37(33,35-11-12-38-23(32)18-6-2-1-3-7-18)16-34-10-9-30-15-27-20-21(30)28-24(26)29-22(20)31/h1-8,13,15H,9-12,14,16H2,(H3,26,28,29,31).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate has a molecular weight of 561.53 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate is sourced from PubChem (CID 136953905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).