About 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid (PubChem CID 59801651) has the molecular formula C36H59ClN5O6P
and a molecular weight of 724.32 g/mol. Its IUPAC name is 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid.
Molecular Properties
| Compound Name | 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid |
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| PubChem CID | 59801651 |
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| Molecular Formula | C36H59ClN5O6P |
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| Molecular Weight | 724.32 g/mol |
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| Exact Mass | 723.39 |
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| IUPAC Name | 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid |
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| SMILES | CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21)OCc1ccccc1 |
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| InChI | InChI=1S/C36H59ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-42-29-39-33-34(37)40-36(38)41-35(33)42/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H2,38,40,41)/t32-/m0/s1 |
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| InChIKey | PWTBGWRMKXMETP-YTTGMZPUSA-N |
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| XLogP | 9.10 |
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| TPSA | 143.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 724.32 |
| LogP ≤ 5 | 9.10 |
| H-Bond Donors ≤ 5 | 2 |
| 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 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
The IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid (CID 59801651) is 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid.
What is the SMILES notation for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
The canonical SMILES for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
The InChIKey is PWTBGWRMKXMETP-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H59ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-42-29-39-33-34(37)40-36(38)41-35(33)42/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H2,38,40,41)/t32-/m0/s1.
What are the key properties of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid has a molecular weight of 724.32 g/mol, XLogP of 9.10, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid is sourced from PubChem (CID 59801651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).