7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione

C21H28N8O6 — CID 121334074

About 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 121334074) has the molecular formula C21H28N8O6 and a molecular weight of 488.51 g/mol. Its IUPAC name is 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 121334074
• Molecular Formula: C21H28N8O6
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.21
• IUPAC Name: 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(ncn2CCOCCCOCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O
• InChI: InChI=1S/C21H28N8O6/c1-24-16-14(18(30)26(3)20(24)32)28(12-22-16)6-10-34-8-5-9-35-11-7-29-13-23-17-15(29)19(31)27(4)21(33)25(17)2/h12-13H,5-11H2,1-4H3
• InChIKey: WPOQWAGLCGGLSY-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 142.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione (CID 121334074) is 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCOCCCOCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.

What is the InChIKey of 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is WPOQWAGLCGGLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O6/c1-24-16-14(18(30)26(3)20(24)32)28(12-22-16)6-10-34-8-5-9-35-11-7-29-13-23-17-15(29)19(31)27(4)21(33)25(17)2/h12-13H,5-11H2,1-4H3.

What are the key properties of 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione?

7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 488.51 g/mol, XLogP of -1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 121334074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).