2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate

C28H42N7O6S- — CID 23158516

About 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate

2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate (PubChem CID 23158516) has the molecular formula C28H42N7O6S- and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate
• PubChem CID: 23158516
• Molecular Formula: C28H42N7O6S-
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.29
• IUPAC Name: 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(CC(C)(C)CN(C)C)S(=O)(=O)c3cccc(CC(=O)[O-])c3)c2n1
• InChI: InChI=1S/C28H43N7O6S/c1-6-7-15-41-26-31-24(29)23-25(32-26)35(27(38)30-23)14-9-8-13-34(19-28(2,3)18-33(4)5)42(39,40)21-12-10-11-20(16-21)17-22(36)37/h10-12,16H,6-9,13-15,17-19H2,1-5H3,(H,30,38)(H,36,37)(H2,29,31,32)/p-1
• InChIKey: PKWUJCQCMCISIK-UHFFFAOYSA-M
• XLogP: 1.23
• TPSA: 179.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate?

The IUPAC name of 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate (CID 23158516) is 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate.

What is the SMILES notation for 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate?

The canonical SMILES for 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(CC(C)(C)CN(C)C)S(=O)(=O)c3cccc(CC(=O)[O-])c3)c2n1.

What is the InChIKey of 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate?

The InChIKey is PKWUJCQCMCISIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H43N7O6S/c1-6-7-15-41-26-31-24(29)23-25(32-26)35(27(38)30-23)14-9-8-13-34(19-28(2,3)18-33(4)5)42(39,40)21-12-10-11-20(16-21)17-22(36)37/h10-12,16H,6-9,13-15,17-19H2,1-5H3,(H,30,38)(H,36,37)(H2,29,31,32)/p-1.

What are the key properties of 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate?

2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate has a molecular weight of 604.75 g/mol, XLogP of 1.23, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate is sourced from PubChem (CID 23158516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).