About 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide (PubChem CID 162669656) has the molecular formula C18H23N13O4
and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide.
Molecular Properties
| Compound Name | 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide |
|---|
| PubChem CID | 162669656 |
|---|
| Molecular Formula | C18H23N13O4 |
|---|
| Molecular Weight | 485.47 g/mol |
|---|
| Exact Mass | 485.20 |
|---|
| IUPAC Name | 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide |
|---|
| SMILES | Nc1nc2c(ncn2CC(=O)NCCNCCNC(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1 |
|---|
| InChI | InChI=1S/C18H23N13O4/c19-17-26-13-11(15(34)28-17)24-7-30(13)5-9(32)22-3-1-21-2-4-23-10(33)6-31-8-25-12-14(31)27-18(20)29-16(12)35/h7-8,21H,1-6H2,(H,22,32)(H,23,33)(H3,19,26,28,34)(H3,20,27,29,35) |
|---|
| InChIKey | PJIREJKVOIIVFA-UHFFFAOYSA-N |
|---|
| XLogP | -3.76 |
|---|
| TPSA | 249.41 Ų |
|---|
| H-Bond Donors | 7 |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 485.47 |
| LogP ≤ 5 | -3.76 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide (CID 162669656) is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide is Nc1nc2c(ncn2CC(=O)NCCNCCNC(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide?
The InChIKey is PJIREJKVOIIVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N13O4/c19-17-26-13-11(15(34)28-17)24-7-30(13)5-9(32)22-3-1-21-2-4-23-10(33)6-31-8-25-12-14(31)27-18(20)29-16(12)35/h7-8,21H,1-6H2,(H,22,32)(H,23,33)(H3,19,26,28,34)(H3,20,27,29,35).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide?
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide has a molecular weight of 485.47 g/mol, XLogP of -3.76, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]ethyl]acetamide is sourced from PubChem (CID 162669656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).