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

C28H38N8O3 — CID 123404218

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

2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (PubChem CID 123404218) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
• PubChem CID: 123404218
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
• SMILES: CCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(C(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C28H38N8O3/c1-4-35(12-21-24(37)25(38)28(39-21)36-14-32-23-26(29)30-13-31-27(23)36)18-9-16(10-18)5-8-22-33-19-7-6-17(15(2)3)11-20(19)34-22/h6-7,11,13-16,18,21,24-25,28,37-38H,4-5,8-10,12H2,1-3H3,(H,33,34)(H2,29,30,31)
• InChIKey: ZIFJHWDLHRKCIN-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.76
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-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (CID 123404218) is 2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

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

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

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

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

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

2-(6-aminopurin-9-yl)-5-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 534.67 g/mol, XLogP of 2.76, 9 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-[[ethyl-[3-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 123404218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).