About benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 135908417) has the molecular formula C28H29N6O7P
and a molecular weight of 592.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate |
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| PubChem CID | 135908417 |
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| Molecular Formula | C28H29N6O7P |
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| Molecular Weight | 592.55 g/mol |
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| Exact Mass | 592.18 |
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| IUPAC Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate |
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| SMILES | C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C28H29N6O7P/c1-19(27(36)39-16-20-8-3-2-4-9-20)33-42(37,41-23-13-7-11-21-10-5-6-12-22(21)23)40-15-14-38-18-34-17-30-24-25(34)31-28(29)32-26(24)35/h2-13,17,19H,14-16,18H2,1H3,(H,33,37)(H3,29,31,32,35)/t19-,42?/m0/s1 |
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| InChIKey | QCKXBZMJIKXFPM-QXHVSYNVSA-N |
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| XLogP | 3.75 |
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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 | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.55 |
| LogP ≤ 5 | 3.75 |
| 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-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 135908417) is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is QCKXBZMJIKXFPM-QXHVSYNVSA-N. The full InChI is InChI=1S/C28H29N6O7P/c1-19(27(36)39-16-20-8-3-2-4-9-20)33-42(37,41-23-13-7-11-21-10-5-6-12-22(21)23)40-15-14-38-18-34-17-30-24-25(34)31-28(29)32-26(24)35/h2-13,17,19H,14-16,18H2,1H3,(H,33,37)(H3,29,31,32,35)/t19-,42?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 592.55 g/mol, XLogP of 3.75, 13 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-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135908417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).