methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate

C37H51N7O6 — CID 16660915

About methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate

methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate (PubChem CID 16660915) has the molecular formula C37H51N7O6 and a molecular weight of 689.86 g/mol. Its IUPAC name is methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate
• PubChem CID: 16660915
• Molecular Formula: C37H51N7O6
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.39
• IUPAC Name: methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(CCCN4CCOCC4)Cc4cccc(CC(=O)OC)c4)cc3)c2n1
• InChI: InChI=1S/C37H51N7O6/c1-3-4-20-50-36-40-34(38)33-35(41-36)44(37(46)39-33)27-28-11-13-31(14-12-28)49-21-6-5-15-43(17-8-16-42-18-22-48-23-19-42)26-30-10-7-9-29(24-30)25-32(45)47-2/h7,9-14,24H,3-6,8,15-23,25-27H2,1-2H3,(H,39,46)(H2,38,40,41)
• InChIKey: WDXLFQNVRLFUGN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 150.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate (CID 16660915) is methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(CCCN4CCOCC4)Cc4cccc(CC(=O)OC)c4)cc3)c2n1.

What is the InChIKey of methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate?

The InChIKey is WDXLFQNVRLFUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O6/c1-3-4-20-50-36-40-34(38)33-35(41-36)44(37(46)39-33)27-28-11-13-31(14-12-28)49-21-6-5-15-43(17-8-16-42-18-22-48-23-19-42)26-30-10-7-9-29(24-30)25-32(45)47-2/h7,9-14,24H,3-6,8,15-23,25-27H2,1-2H3,(H,39,46)(H2,38,40,41).

What are the key properties of methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate?

methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate has a molecular weight of 689.86 g/mol, XLogP of 4.03, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 16660915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).