About 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide (PubChem CID 25070515) has the molecular formula C21H26IN7O4S
and a molecular weight of 599.46 g/mol. Its IUPAC name is 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide.
Molecular Properties
| Compound Name | 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide |
|---|
| PubChem CID | 25070515 |
|---|
| Molecular Formula | C21H26IN7O4S |
|---|
| Molecular Weight | 599.46 g/mol |
|---|
| Exact Mass | 599.08 |
|---|
| IUPAC Name | 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide |
|---|
| SMILES | Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCCCCC(=O)NO |
|---|
| InChI | InChI=1S/C21H26IN7O4S/c22-13-9-14-15(33-12-32-14)10-16(13)34-21-27-18-19(23)25-11-26-20(18)29(21)8-7-24-6-4-2-1-3-5-17(30)28-31/h9-11,24,31H,1-8,12H2,(H,28,30)(H2,23,25,26) |
|---|
| InChIKey | XGLORLWBNYUHPT-UHFFFAOYSA-N |
|---|
| XLogP | 2.94 |
|---|
| TPSA | 149.44 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 599.46 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide 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 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide?
The IUPAC name of 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide (CID 25070515) is 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide?
The canonical SMILES for 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCCCCC(=O)NO.
What is the InChIKey of 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide?
The InChIKey is XGLORLWBNYUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN7O4S/c22-13-9-14-15(33-12-32-14)10-16(13)34-21-27-18-19(23)25-11-26-20(18)29(21)8-7-24-6-4-2-1-3-5-17(30)28-31/h9-11,24,31H,1-8,12H2,(H,28,30)(H2,23,25,26).
What are the key properties of 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide?
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide has a molecular weight of 599.46 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide is sourced from PubChem (CID 25070515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).