methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate

C29H41N7O6 — CID 66781975

About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 66781975) has the molecular formula C29H41N7O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 66781975
• Molecular Formula: C29H41N7O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.31
• IUPAC Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H41N7O6/c1-3-4-16-42-28-32-26(30)25-27(33-28)36(29(40)31-25)13-5-12-35(23(38)19-34-14-10-22(37)11-15-34)18-21-8-6-20(7-9-21)17-24(39)41-2/h6-9,22,37H,3-5,10-19H2,1-2H3,(H,31,40)(H2,30,32,33)
• InChIKey: GQRRUANGUQPOOX-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 168.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate (CID 66781975) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3CCC(O)CC3)c2n1.

What is the InChIKey of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?

The InChIKey is GQRRUANGUQPOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O6/c1-3-4-16-42-28-32-26(30)25-27(33-28)36(29(40)31-25)13-5-12-35(23(38)19-34-14-10-22(37)11-15-34)18-21-8-6-20(7-9-21)17-24(39)41-2/h6-9,22,37H,3-5,10-19H2,1-2H3,(H,31,40)(H2,30,32,33).

What are the key properties of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 583.69 g/mol, XLogP of 1.47, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 66781975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).