About (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 67522938) has the molecular formula C20H26N7O5P
and a molecular weight of 475.45 g/mol. Its IUPAC name is (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid |
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| PubChem CID | 67522938 |
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| Molecular Formula | C20H26N7O5P |
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| Molecular Weight | 475.45 g/mol |
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| Exact Mass | 475.17 |
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| IUPAC Name | (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid |
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| SMILES | C[C@H](NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1)C(=O)O |
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| InChI | InChI=1S/C20H26N7O5P/c1-13(19(28)29)26-33(30,32-15-5-3-2-4-6-15)12-31-10-9-27-11-22-16-17(23-14-7-8-14)24-20(21)25-18(16)27/h2-6,11,13-14H,7-10,12H2,1H3,(H,26,30)(H,28,29)(H3,21,23,24,25)/t13-,33?/m0/s1 |
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| InChIKey | NVUHIPHNKXIBOE-OHFQDIGNSA-N |
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| XLogP | 2.29 |
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| TPSA | 166.51 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 475.45 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
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 (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid (CID 67522938) is (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is NVUHIPHNKXIBOE-OHFQDIGNSA-N. The full InChI is InChI=1S/C20H26N7O5P/c1-13(19(28)29)26-33(30,32-15-5-3-2-4-6-15)12-31-10-9-27-11-22-16-17(23-14-7-8-14)24-20(21)25-18(16)27/h2-6,11,13-14H,7-10,12H2,1H3,(H,26,30)(H,28,29)(H3,21,23,24,25)/t13-,33?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 475.45 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 67522938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).