4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate

C25H36N6O5 — CID 11620313

About 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate

4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate (PubChem CID 11620313) has the molecular formula C25H36N6O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
• PubChem CID: 11620313
• Molecular Formula: C25H36N6O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.27
• IUPAC Name: 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OCCCCN(C)C)ccc3OC)c2n1
• InChI: InChI=1S/C25H36N6O5/c1-5-6-12-36-24-28-22(26)21-23(29-24)31(25(33)27-21)16-18-14-17(9-10-19(18)34-4)15-20(32)35-13-8-7-11-30(2)3/h9-10,14H,5-8,11-13,15-16H2,1-4H3,(H,27,33)(H2,26,28,29)
• InChIKey: SFJIOXNJFIGDHU-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate (CID 11620313) is 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate.

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

The canonical SMILES for 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CC(=O)OCCCCN(C)C)ccc3OC)c2n1.

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

The InChIKey is SFJIOXNJFIGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5/c1-5-6-12-36-24-28-22(26)21-23(29-24)31(25(33)27-21)16-18-14-17(9-10-19(18)34-4)15-20(32)35-13-8-7-11-30(2)3/h9-10,14H,5-8,11-13,15-16H2,1-4H3,(H,27,33)(H2,26,28,29).

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

4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate has a molecular weight of 500.60 g/mol, XLogP of 2.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 11620313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).