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

C30H43N7O5 — CID 11706932

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

methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate (PubChem CID 11706932) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
• PubChem CID: 11706932
• Molecular Formula: C30H43N7O5
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.33
• IUPAC Name: methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(CCCN3CCCC3=O)Cc3cccc(CC(=O)OC)c3)c2n1
• InChI: InChI=1S/C30H43N7O5/c1-3-4-18-42-29-33-27(31)26-28(34-29)37(30(40)32-26)17-6-5-13-35(14-9-16-36-15-8-12-24(36)38)21-23-11-7-10-22(19-23)20-25(39)41-2/h7,10-11,19H,3-6,8-9,12-18,20-21H2,1-2H3,(H,32,40)(H2,31,33,34)
• InChIKey: LZLGGPCPLJYPND-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	2.89
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 methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate (CID 11706932) is methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(CCCN3CCCC3=O)Cc3cccc(CC(=O)OC)c3)c2n1.

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

The InChIKey is LZLGGPCPLJYPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O5/c1-3-4-18-42-29-33-27(31)26-28(34-29)37(30(40)32-26)17-6-5-13-35(14-9-16-36-15-8-12-24(36)38)21-23-11-7-10-22(19-23)20-25(39)41-2/h7,10-11,19H,3-6,8-9,12-18,20-21H2,1-2H3,(H,32,40)(H2,31,33,34).

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

methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate has a molecular weight of 581.72 g/mol, XLogP of 2.89, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 11706932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).