About methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 135908405) has the molecular formula C22H25N6O7P
and a molecular weight of 516.45 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate |
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| PubChem CID | 135908405 |
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| Molecular Formula | C22H25N6O7P |
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| Molecular Weight | 516.45 g/mol |
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| Exact Mass | 516.15 |
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| IUPAC Name | methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate |
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| SMILES | COC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12 |
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| InChI | InChI=1S/C22H25N6O7P/c1-14(21(30)32-2)27-36(31,35-17-9-5-7-15-6-3-4-8-16(15)17)34-11-10-33-13-28-12-24-18-19(28)25-22(23)26-20(18)29/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)(H3,23,25,26,29)/t14-,36?/m0/s1 |
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| InChIKey | KTILRTJGPRUNKP-AWQBSFGZSA-N |
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| XLogP | 2.18 |
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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 | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.45 |
| LogP ≤ 5 | 2.18 |
| 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 methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 135908405) is methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12.
What is the InChIKey of methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is KTILRTJGPRUNKP-AWQBSFGZSA-N. The full InChI is InChI=1S/C22H25N6O7P/c1-14(21(30)32-2)27-36(31,35-17-9-5-7-15-6-3-4-8-16(15)17)34-11-10-33-13-28-12-24-18-19(28)25-22(23)26-20(18)29/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)(H3,23,25,26,29)/t14-,36?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 516.45 g/mol, XLogP of 2.18, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135908405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).