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

C28H38N8O3 — CID 77352661

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

2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (PubChem CID 77352661) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
• PubChem CID: 77352661
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
• SMILES: CN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C28H38N8O3/c1-28(2,3)16-6-7-18-19(11-16)34-21(33-18)8-5-15-9-17(10-15)35(4)12-20-23(37)24(38)27(39-20)36-14-32-22-25(29)30-13-31-26(22)36/h6-7,11,13-15,17,20,23-24,27,37-38H,5,8-10,12H2,1-4H3,(H,33,34)(H2,29,30,31)
• InChIKey: SJZLJSSHMBEPSU-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol (CID 77352661) is 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol.

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

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is CN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

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

The InChIKey is SJZLJSSHMBEPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-28(2,3)16-6-7-18-19(11-16)34-21(33-18)8-5-15-9-17(10-15)35(4)12-20-23(37)24(38)27(39-20)36-14-32-22-25(29)30-13-31-26(22)36/h6-7,11,13-15,17,20,23-24,27,37-38H,5,8-10,12H2,1-4H3,(H,33,34)(H2,29,30,31).

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

2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 534.67 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 77352661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).