About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 136953698) has the molecular formula C25H28N5O6PS
and a molecular weight of 557.57 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
Molecular Properties
| Compound Name | S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate |
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| PubChem CID | 136953698 |
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| Molecular Formula | C25H28N5O6PS |
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| Molecular Weight | 557.57 g/mol |
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| Exact Mass | 557.15 |
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| IUPAC Name | S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate |
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| SMILES | Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C25H28N5O6PS/c1-18-7-9-20(10-8-18)24(32)38-14-13-35-37(33,36-15-19-5-3-2-4-6-19)17-34-12-11-30-16-27-21-22(30)28-25(26)29-23(21)31/h2-10,16H,11-15,17H2,1H3,(H3,26,28,29,31) |
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| InChIKey | HPRZBTQSTROXFR-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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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 | 557.57 |
| LogP ≤ 5 | 3.98 |
| 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-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 136953698) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The InChIKey is HPRZBTQSTROXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O6PS/c1-18-7-9-20(10-8-18)24(32)38-14-13-35-37(33,36-15-19-5-3-2-4-6-19)17-34-12-11-30-16-27-21-22(30)28-25(26)29-23(21)31/h2-10,16H,11-15,17H2,1H3,(H3,26,28,29,31).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 557.57 g/mol, XLogP of 3.98, 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-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 136953698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).