4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol

C30H42N8O2 — CID 123677068

About 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol

4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol (PubChem CID 123677068) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
• PubChem CID: 123677068
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
• SMILES: CC(C)N(CC1OCC(n2cnc3c(N)ncnc32)C1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C30H42N8O2/c1-17(2)37(13-24-27(39)23(14-40-24)38-16-34-26-28(31)32-15-33-29(26)38)20-10-18(11-20)6-9-25-35-21-8-7-19(30(3,4)5)12-22(21)36-25/h7-8,12,15-18,20,23-24,27,39H,6,9-11,13-14H2,1-5H3,(H,35,36)(H2,31,32,33)
• InChIKey: AJZMCAMKNIRBRX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol?

The IUPAC name of 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol (CID 123677068) is 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol.

What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol?

The canonical SMILES for 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol is CC(C)N(CC1OCC(n2cnc3c(N)ncnc32)C1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol?

The InChIKey is AJZMCAMKNIRBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O2/c1-17(2)37(13-24-27(39)23(14-40-24)38-16-34-26-28(31)32-15-33-29(26)38)20-10-18(11-20)6-9-25-35-21-8-7-19(30(3,4)5)12-22(21)36-25/h7-8,12,15-18,20,23-24,27,39H,6,9-11,13-14H2,1-5H3,(H,35,36)(H2,31,32,33).

What are the key properties of 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol?

4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol has a molecular weight of 546.72 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 123677068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).