About benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 135926125) has the molecular formula C30H31N6O7P
and a molecular weight of 618.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate |
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| PubChem CID | 135926125 |
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| Molecular Formula | C30H31N6O7P |
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| Molecular Weight | 618.59 g/mol |
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| Exact Mass | 618.20 |
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| IUPAC Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate |
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| SMILES | Nc1nc2c(ncn2COCCOP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1 |
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| InChI | InChI=1S/C30H31N6O7P/c31-30-33-27-26(28(37)34-30)32-20-36(27)21-40-16-17-42-44(39,43-24-14-8-3-9-15-24)35-25(18-22-10-4-1-5-11-22)29(38)41-19-23-12-6-2-7-13-23/h1-15,20,25H,16-19,21H2,(H,35,39)(H3,31,33,34,37)/t25-,44?/m0/s1 |
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| InChIKey | YTNUZDNQIHVRBL-DBSXVDPOSA-N |
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| XLogP | 3.82 |
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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 | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.59 |
| LogP ≤ 5 | 3.82 |
| 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 benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 135926125) is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is Nc1nc2c(ncn2COCCOP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is YTNUZDNQIHVRBL-DBSXVDPOSA-N. The full InChI is InChI=1S/C30H31N6O7P/c31-30-33-27-26(28(37)34-30)32-20-36(27)21-40-16-17-42-44(39,43-24-14-8-3-9-15-24)35-25(18-22-10-4-1-5-11-22)29(38)41-19-23-12-6-2-7-13-23/h1-15,20,25H,16-19,21H2,(H,35,39)(H3,31,33,34,37)/t25-,44?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 618.59 g/mol, XLogP of 3.82, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 135926125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).