2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol

C30H42N8O4 — CID 144770548

About 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol

2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol (PubChem CID 144770548) has the molecular formula C30H42N8O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol
• PubChem CID: 144770548
• Molecular Formula: C30H42N8O4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.33
• IUPAC Name: 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol
• SMILES: CC(C)N(CC1CCC(n2cnc3c(N)ncnc32)O1)C1CC(CC(O)c2nc3ccc(C(C)(CO)CO)cc3[nH]2)C1
• InChI: InChI=1S/C30H42N8O4/c1-17(2)37(12-21-5-7-25(42-21)38-16-34-26-27(31)32-15-33-29(26)38)20-8-18(9-20)10-24(41)28-35-22-6-4-19(11-23(22)36-28)30(3,13-39)14-40/h4,6,11,15-18,20-21,24-25,39-41H,5,7-10,12-14H2,1-3H3,(H,35,36)(H2,31,32,33)
• InChIKey: FSOLBWIILINKHU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 171.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?

The IUPAC name of 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol (CID 144770548) is 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol.

What is the SMILES notation for 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?

The canonical SMILES for 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol is CC(C)N(CC1CCC(n2cnc3c(N)ncnc32)O1)C1CC(CC(O)c2nc3ccc(C(C)(CO)CO)cc3[nH]2)C1.

What is the InChIKey of 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?

The InChIKey is FSOLBWIILINKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-17(2)37(12-21-5-7-25(42-21)38-16-34-26-27(31)32-15-33-29(26)38)20-8-18(9-20)10-24(41)28-35-22-6-4-19(11-23(22)36-28)30(3,13-39)14-40/h4,6,11,15-18,20-21,24-25,39-41H,5,7-10,12-14H2,1-3H3,(H,35,36)(H2,31,32,33).

What are the key properties of 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?

2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol has a molecular weight of 578.72 g/mol, XLogP of 2.82, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 144770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).