2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol

C25H33N7O5S — CID 77390506

About 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol (PubChem CID 77390506) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol
• PubChem CID: 77390506
• Molecular Formula: C25H33N7O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol
• SMILES: CC(C)(C)c1ccc2nc(CCCCS(=O)(=O)CC3OC(n4cnc5c(N)ncnc54)C(O)C3O)[nH]c2c1
• InChI: InChI=1S/C25H33N7O5S/c1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-38(35,36)11-17-20(33)21(34)24(37-17)32-13-29-19-22(26)27-12-28-23(19)32/h7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28)
• InChIKey: ISADCIUTRWDLMD-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 182.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
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-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol (CID 77390506) is 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol.

What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol?

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CCCCS(=O)(=O)CC3OC(n4cnc5c(N)ncnc54)C(O)C3O)[nH]c2c1.

What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol?

The InChIKey is ISADCIUTRWDLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-25(2,3)14-7-8-15-16(10-14)31-18(30-15)6-4-5-9-38(35,36)11-17-20(33)21(34)24(37-17)32-13-29-19-22(26)27-12-28-23(19)32/h7-8,10,12-13,17,20-21,24,33-34H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28).

What are the key properties of 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol?

2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol has a molecular weight of 543.65 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 77390506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).