7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide

C21H26IN7O4S — CID 25070515

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'}

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).