About N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide (PubChem CID 162676444) has the molecular formula C20H25N13O5
and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide.
Molecular Properties
| Compound Name | N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide |
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| PubChem CID | 162676444 |
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| Molecular Formula | C20H25N13O5 |
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| Molecular Weight | 527.51 g/mol |
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| Exact Mass | 527.21 |
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| IUPAC Name | N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide |
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| SMILES | CC(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21 |
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| InChI | InChI=1S/C20H25N13O5/c1-10(34)31(4-2-23-11(35)6-32-8-25-13-15(32)27-19(21)29-17(13)37)5-3-24-12(36)7-33-9-26-14-16(33)28-20(22)30-18(14)38/h8-9H,2-7H2,1H3,(H,23,35)(H,24,36)(H3,21,27,29,37)(H3,22,28,30,38) |
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| InChIKey | OIYHBNJXYXXBHN-UHFFFAOYSA-N |
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| XLogP | -3.50 |
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| TPSA | 257.69 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 527.51 |
| LogP ≤ 5 | -3.50 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
The IUPAC name of N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide (CID 162676444) is N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide.
What is the SMILES notation for N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
The canonical SMILES for N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide is CC(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
The InChIKey is OIYHBNJXYXXBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N13O5/c1-10(34)31(4-2-23-11(35)6-32-8-25-13-15(32)27-19(21)29-17(13)37)5-3-24-12(36)7-33-9-26-14-16(33)28-20(22)30-18(14)38/h8-9H,2-7H2,1H3,(H,23,35)(H,24,36)(H3,21,27,29,37)(H3,22,28,30,38).
What are the key properties of N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide?
N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide has a molecular weight of 527.51 g/mol, XLogP of -3.50, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]amino]ethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide is sourced from PubChem (CID 162676444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).