About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid (PubChem CID 156642331) has the molecular formula C29H48N5O4PS2
and a molecular weight of 625.84 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid.
Molecular Properties
| Compound Name | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid |
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| PubChem CID | 156642331 |
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| Molecular Formula | C29H48N5O4PS2 |
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| Molecular Weight | 625.84 g/mol |
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| Exact Mass | 625.29 |
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| IUPAC Name | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid |
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| SMILES | C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCCCCCc1cccs1 |
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| InChI | InChI=1S/C29H48N5O4PS2/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)37-24-39(35,36)38-17-14-19-40-18-12-10-8-6-4-2-3-5-7-9-11-15-26-16-13-20-41-26/h13,16,20,22-23,25H,2-12,14-15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1 |
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| InChIKey | VZMHLYOPWPKIQN-RUZDIDTESA-N |
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| XLogP | 7.69 |
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| TPSA | 125.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 24 |
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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 | 625.84 |
| LogP ≤ 5 | 7.69 |
| 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 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid (CID 156642331) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCCCCCc1cccs1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?
The InChIKey is VZMHLYOPWPKIQN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H48N5O4PS2/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)37-24-39(35,36)38-17-14-19-40-18-12-10-8-6-4-2-3-5-7-9-11-15-26-16-13-20-41-26/h13,16,20,22-23,25H,2-12,14-15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid has a molecular weight of 625.84 g/mol, XLogP of 7.69, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-thiophen-2-yltridecylsulfanyl)propoxy]phosphinic acid is sourced from PubChem (CID 156642331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).