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

C26H39N7O4 — CID 69121544

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

[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate (PubChem CID 69121544) has the molecular formula C26H39N7O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
• PubChem CID: 69121544
• Molecular Formula: C26H39N7O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.31
• IUPAC Name: [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN(C)C)Cc3cccc(OC(C)=O)c3)c2n1
• InChI: InChI=1S/C26H39N7O4/c1-5-6-16-36-25-29-23(27)22-24(30-25)33(26(35)28-22)15-9-14-32(13-8-12-31(3)4)18-20-10-7-11-21(17-20)37-19(2)34/h7,10-11,17H,5-6,8-9,12-16,18H2,1-4H3,(H,28,35)(H2,27,29,30)
• InChIKey: NSVGILVALGJKRK-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate (CID 69121544) is [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate.

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

The canonical SMILES for [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN(C)C)Cc3cccc(OC(C)=O)c3)c2n1.

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

The InChIKey is NSVGILVALGJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O4/c1-5-6-16-36-25-29-23(27)22-24(30-25)33(26(35)28-22)15-9-14-32(13-8-12-31(3)4)18-20-10-7-11-21(17-20)37-19(2)34/h7,10-11,17H,5-6,8-9,12-16,18H2,1-4H3,(H,28,35)(H2,27,29,30).

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

[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate has a molecular weight of 513.64 g/mol, XLogP of 2.65, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 69121544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).