About tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 155563410) has the molecular formula C28H41N7O7
and a molecular weight of 587.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate |
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| PubChem CID | 155563410 |
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| Molecular Formula | C28H41N7O7 |
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| Molecular Weight | 587.68 g/mol |
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| Exact Mass | 587.31 |
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| IUPAC Name | tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate |
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| SMILES | CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc3)c2n1 |
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| InChI | InChI=1S/C28H41N7O7/c1-5-6-13-41-25-33-22(29)21-23(34-25)35(26(37)32-21)18-19-7-9-20(10-8-19)24(36)30-11-14-39-16-17-40-15-12-31-27(38)42-28(2,3)4/h7-10H,5-6,11-18H2,1-4H3,(H,30,36)(H,31,38)(H,32,37)(H2,29,33,34) |
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| InChIKey | GSTVLAOHUWCQBG-UHFFFAOYSA-N |
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| XLogP | 2.22 |
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| TPSA | 184.71 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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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 | 587.68 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
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 tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 155563410) is tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc3)c2n1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is GSTVLAOHUWCQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O7/c1-5-6-13-41-25-33-22(29)21-23(34-25)35(26(37)32-21)18-19-7-9-20(10-8-19)24(36)30-11-14-39-16-17-40-15-12-31-27(38)42-28(2,3)4/h7-10H,5-6,11-18H2,1-4H3,(H,30,36)(H,31,38)(H,32,37)(H2,29,33,34).
What are the key properties of tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 587.68 g/mol, XLogP of 2.22, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155563410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).