2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol

C30H42N8O5 — CID 123444223

About 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol (PubChem CID 123444223) has the molecular formula C30H42N8O5 and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol
• PubChem CID: 123444223
• Molecular Formula: C30H42N8O5
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.33
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol
• SMILES: CC(C)(CO)c1ccc2nc(CCC3CC(N(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C(C)(C)O)C3)[nH]c2c1
• InChI: InChI=1S/C30H42N8O5/c1-29(2,13-39)17-6-7-19-20(11-17)36-22(35-19)8-5-16-9-18(10-16)38(30(3,4)42)12-21-24(40)25(41)28(43-21)37-15-34-23-26(31)32-14-33-27(23)37/h6-7,11,14-16,18,21,24-25,28,39-42H,5,8-10,12-13H2,1-4H3,(H,35,36)(H2,31,32,33)
• InChIKey: LXRVTANMWQIQSS-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 191.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol (CID 123444223) is 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol.

What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol?

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol is CC(C)(CO)c1ccc2nc(CCC3CC(N(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C(C)(C)O)C3)[nH]c2c1.

What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol?

The InChIKey is LXRVTANMWQIQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O5/c1-29(2,13-39)17-6-7-19-20(11-17)36-22(35-19)8-5-16-9-18(10-16)38(30(3,4)42)12-21-24(40)25(41)28(43-21)37-15-34-23-26(31)32-14-33-27(23)37/h6-7,11,14-16,18,21,24-25,28,39-42H,5,8-10,12-13H2,1-4H3,(H,35,36)(H2,31,32,33).

What are the key properties of 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol?

2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol has a molecular weight of 594.72 g/mol, XLogP of 1.62, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 123444223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).