About (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate (PubChem CID 137300734) has the molecular formula C26H30N5O8P
and a molecular weight of 571.53 g/mol. Its IUPAC name is (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate.
Molecular Properties
| Compound Name | (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate |
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| PubChem CID | 137300734 |
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| Molecular Formula | C26H30N5O8P |
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| Molecular Weight | 571.53 g/mol |
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| Exact Mass | 571.18 |
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| IUPAC Name | (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate |
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| SMILES | COc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C |
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| InChI | InChI=1S/C26H30N5O8P/c1-18-8-9-20(14-21(18)35-2)39-22(32)10-12-37-40(34,38-15-19-6-4-3-5-7-19)17-36-13-11-31-16-28-23-24(31)29-26(27)30-25(23)33/h3-9,14,16H,10-13,15,17H2,1-2H3,(H3,27,29,30,33) |
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| InChIKey | IXYLRIDMGVZTMX-UHFFFAOYSA-N |
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| XLogP | 3.42 |
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| TPSA | 169.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.53 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate?
The IUPAC name of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate (CID 137300734) is (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate.
What is the SMILES notation for (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate?
The canonical SMILES for (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate is COc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.
What is the InChIKey of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate?
The InChIKey is IXYLRIDMGVZTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O8P/c1-18-8-9-20(14-21(18)35-2)39-22(32)10-12-37-40(34,38-15-19-6-4-3-5-7-19)17-36-13-11-31-16-28-23-24(31)29-26(27)30-25(23)33/h3-9,14,16H,10-13,15,17H2,1-2H3,(H3,27,29,30,33).
What are the key properties of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate?
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate has a molecular weight of 571.53 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 137300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).