4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide

C36H55N9O7 — CID 158900111

About 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide

4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide (PubChem CID 158900111) has the molecular formula C36H55N9O7 and a molecular weight of 725.89 g/mol. Its IUPAC name is 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide
• PubChem CID: 158900111
• Molecular Formula: C36H55N9O7
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.42
• IUPAC Name: 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide
• SMILES: CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)CCCCOCCOCCC(=O)NCCCCC(NC)C(C)=O)cc3)c2n1
• InChI: InChI=1S/C36H55N9O7/c1-4-5-17-40-35-43-32(37)31-33(44-35)45(36(50)42-31)24-26-12-14-27(15-13-26)34(49)41-23-28(47)10-7-9-19-51-21-22-52-20-16-30(48)39-18-8-6-11-29(38-3)25(2)46/h12-15,29,38H,4-11,16-24H2,1-3H3,(H,39,48)(H,41,49)(H,42,50)(H3,37,40,43,44)
• InChIKey: UKBNJBZFZSDQLV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 224.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide?

The IUPAC name of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide (CID 158900111) is 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide.

What is the SMILES notation for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide?

The canonical SMILES for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)CCCCOCCOCCC(=O)NCCCCC(NC)C(C)=O)cc3)c2n1.

What is the InChIKey of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide?

The InChIKey is UKBNJBZFZSDQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N9O7/c1-4-5-17-40-35-43-32(37)31-33(44-35)45(36(50)42-31)24-26-12-14-27(15-13-26)34(49)41-23-28(47)10-7-9-19-51-21-22-52-20-16-30(48)39-18-8-6-11-29(38-3)25(2)46/h12-15,29,38H,4-11,16-24H2,1-3H3,(H,39,48)(H,41,49)(H,42,50)(H3,37,40,43,44).

What are the key properties of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide?

4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide has a molecular weight of 725.89 g/mol, XLogP of 2.32, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide is sourced from PubChem (CID 158900111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).