About benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 135908428) has the molecular formula C27H33N6O7P
and a molecular weight of 584.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate |
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| PubChem CID | 135908428 |
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| Molecular Formula | C27H33N6O7P |
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| Molecular Weight | 584.57 g/mol |
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| Exact Mass | 584.21 |
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| IUPAC Name | benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate |
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| SMILES | CC(C)C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C27H33N6O7P/c1-19(2)15-22(26(35)38-16-20-9-5-3-6-10-20)32-41(36,40-21-11-7-4-8-12-21)39-14-13-37-18-33-17-29-23-24(33)30-27(28)31-25(23)34/h3-12,17,19,22H,13-16,18H2,1-2H3,(H,32,36)(H3,28,30,31,34)/t22-,41?/m0/s1 |
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| InChIKey | YVIUWPAHFMGBFT-BELQFIOTSA-N |
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| XLogP | 3.63 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.57 |
| LogP ≤ 5 | 3.63 |
| 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]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 135908428) is benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The InChIKey is YVIUWPAHFMGBFT-BELQFIOTSA-N. The full InChI is InChI=1S/C27H33N6O7P/c1-19(2)15-22(26(35)38-16-20-9-5-3-6-10-20)32-41(36,40-21-11-7-4-8-12-21)39-14-13-37-18-33-17-29-23-24(33)30-27(28)31-25(23)34/h3-12,17,19,22H,13-16,18H2,1-2H3,(H,32,36)(H3,28,30,31,34)/t22-,41?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 584.57 g/mol, XLogP of 3.63, 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]-4-methylpentanoate is sourced from PubChem (CID 135908428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).