About methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate (PubChem CID 11706932) has the molecular formula C30H43N7O5
and a molecular weight of 581.72 g/mol. Its IUPAC name is methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate |
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| PubChem CID | 11706932 |
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| Molecular Formula | C30H43N7O5 |
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| Molecular Weight | 581.72 g/mol |
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| Exact Mass | 581.33 |
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| IUPAC Name | methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate |
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| SMILES | CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(CCCN3CCCC3=O)Cc3cccc(CC(=O)OC)c3)c2n1 |
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| InChI | InChI=1S/C30H43N7O5/c1-3-4-18-42-29-33-27(31)26-28(34-29)37(30(40)32-26)17-6-5-13-35(14-9-16-36-15-8-12-24(36)38)21-23-11-7-10-22(19-23)20-25(39)41-2/h7,10-11,19H,3-6,8-9,12-18,20-21H2,1-2H3,(H,32,40)(H2,31,33,34) |
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| InChIKey | LZLGGPCPLJYPND-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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| TPSA | 148.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.72 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate (CID 11706932) is methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(CCCN3CCCC3=O)Cc3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate?
The InChIKey is LZLGGPCPLJYPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O5/c1-3-4-18-42-29-33-27(31)26-28(34-29)37(30(40)32-26)17-6-5-13-35(14-9-16-36-15-8-12-24(36)38)21-23-11-7-10-22(19-23)20-25(39)41-2/h7,10-11,19H,3-6,8-9,12-18,20-21H2,1-2H3,(H,32,40)(H2,31,33,34).
What are the key properties of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate has a molecular weight of 581.72 g/mol, XLogP of 2.89, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 11706932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).