2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol

C30H42N8O2 — CID 123710036

About 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol

2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol (PubChem CID 123710036) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
• PubChem CID: 123710036
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
• SMILES: CC(C)N(CC1CC(O)C(n2cnc3c(N)ncnc32)O1)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C30H42N8O2/c1-17(2)37(14-21-13-24(39)29(40-21)38-16-34-26-27(31)32-15-33-28(26)38)20-10-18(11-20)6-9-25-35-22-8-7-19(30(3,4)5)12-23(22)36-25/h7-8,12,15-18,20-21,24,29,39H,6,9-11,13-14H2,1-5H3,(H,35,36)(H2,31,32,33)
• InChIKey: VCZDMVJNLJFPOB-UHFFFAOYSA-N
• XLogP: 4.35
• 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	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-propan-2-ylamino]methyl]oxolan-3-ol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol (CID 123710036) is 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol.

What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol?

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol is CC(C)N(CC1CC(O)C(n2cnc3c(N)ncnc32)O1)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]-propan-2-ylamino]methyl]oxolan-3-ol?

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

What are the key properties of 2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol?

2-(6-aminopurin-9-yl)-5-[[[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 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-propan-2-ylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 123710036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).