2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol

C30H42N8O2 — CID 144770557

About 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol

2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol (PubChem CID 144770557) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol.

Molecular Properties

• Compound Name: 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol
• PubChem CID: 144770557
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol
• SMILES: CC(C)N(C[C@@H]1CCC(n2cnc3c(N)ncnc32)O1)C1CC(CCc2nc3c(O)c(C(C)(C)C)ccc3[nH]2)C1
• InChI: InChI=1S/C30H42N8O2/c1-17(2)37(14-20-7-11-24(40-20)38-16-34-26-28(31)32-15-33-29(26)38)19-12-18(13-19)6-10-23-35-22-9-8-21(30(3,4)5)27(39)25(22)36-23/h8-9,15-20,24,39H,6-7,10-14H2,1-5H3,(H,35,36)(H2,31,32,33)/t18?,19?,20-,24?/m0/s1
• InChIKey: PLQNBFPSFLJIPV-HBKLEIMZSA-N
• XLogP: 5.09
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol?

The IUPAC name of 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol (CID 144770557) is 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol.

What is the SMILES notation for 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol?

The canonical SMILES for 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol is CC(C)N(C[C@@H]1CCC(n2cnc3c(N)ncnc32)O1)C1CC(CCc2nc3c(O)c(C(C)(C)C)ccc3[nH]2)C1.

What is the InChIKey of 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol?

The InChIKey is PLQNBFPSFLJIPV-HBKLEIMZSA-N. The full InChI is InChI=1S/C30H42N8O2/c1-17(2)37(14-20-7-11-24(40-20)38-16-34-26-28(31)32-15-33-29(26)38)19-12-18(13-19)6-10-23-35-22-9-8-21(30(3,4)5)27(39)25(22)36-23/h8-9,15-20,24,39H,6-7,10-14H2,1-5H3,(H,35,36)(H2,31,32,33)/t18?,19?,20-,24?/m0/s1.

What are the key properties of 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol?

2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol has a molecular weight of 546.72 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[(2S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]ethyl]-5-tert-butyl-1H-benzimidazol-4-ol is sourced from PubChem (CID 144770557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).