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

C30H42N8O2 — CID 144770533

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

1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol (PubChem CID 144770533) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol.

Molecular Properties

• Compound Name: 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol
• PubChem CID: 144770533
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol
• SMILES: CC(C)N(CC1CC[C@H](n2cnc3c(N)ncnc32)O1)C1CC(C(O)Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C30H42N8O2/c1-17(2)37(14-21-7-9-26(40-21)38-16-34-27-28(31)32-15-33-29(27)38)20-10-18(11-20)24(39)13-25-35-22-8-6-19(30(3,4)5)12-23(22)36-25/h6,8,12,15-18,20-21,24,26,39H,7,9-11,13-14H2,1-5H3,(H,35,36)(H2,31,32,33)/t18?,20?,21?,24?,26-/m1/s1
• InChIKey: LKYRKBLBRDLXCK-NTOVKVJBSA-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 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol?

The IUPAC name of 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol (CID 144770533) is 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol.

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

The canonical SMILES for 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol is CC(C)N(CC1CC[C@H](n2cnc3c(N)ncnc32)O1)C1CC(C(O)Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

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

The InChIKey is LKYRKBLBRDLXCK-NTOVKVJBSA-N. The full InChI is InChI=1S/C30H42N8O2/c1-17(2)37(14-21-7-9-26(40-21)38-16-34-27-28(31)32-15-33-29(27)38)20-10-18(11-20)24(39)13-25-35-22-8-6-19(30(3,4)5)12-23(22)36-25/h6,8,12,15-18,20-21,24,26,39H,7,9-11,13-14H2,1-5H3,(H,35,36)(H2,31,32,33)/t18?,20?,21?,24?,26-/m1/s1.

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

1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol 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 1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol is sourced from PubChem (CID 144770533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).