8-nonylpurine-2,6-dione

C14H20N4O2 — CID 68921287

IUPAC8-nonylpurine-2,6-dione
SMILESCCCCCCCCCC1=NC2=NC(=O)NC(=O)C2=N1
InChIInChI=1S/C14H20N4O2/c1-2-3-4-5-6-7-8-9-10-15-11-12(16-10)17-14(20)18-13(11)19/h2-9H2,1H3,(H,18,19,20)
InChIKeyDCEYXMKHRACOAQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.63
Rot. Bonds8

About 8-nonylpurine-2,6-dione

8-nonylpurine-2,6-dione (PubChem CID 68921287) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 8-nonylpurine-2,6-dione.

Molecular Properties

Compound Name8-nonylpurine-2,6-dione
PubChem CID68921287
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name8-nonylpurine-2,6-dione
SMILESCCCCCCCCCC1=NC2=NC(=O)NC(=O)C2=N1
InChIInChI=1S/C14H20N4O2/c1-2-3-4-5-6-7-8-9-10-15-11-12(16-10)17-14(20)18-13(11)19/h2-9H2,1H3,(H,18,19,20)
InChIKeyDCEYXMKHRACOAQ-UHFFFAOYSA-N
XLogP2.63
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-nonylpurine-2,6-dione?
The IUPAC name of 8-nonylpurine-2,6-dione (CID 68921287) is 8-nonylpurine-2,6-dione.
What is the SMILES notation for 8-nonylpurine-2,6-dione?
The canonical SMILES for 8-nonylpurine-2,6-dione is CCCCCCCCCC1=NC2=NC(=O)NC(=O)C2=N1.
What is the InChIKey of 8-nonylpurine-2,6-dione?
The InChIKey is DCEYXMKHRACOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-3-4-5-6-7-8-9-10-15-11-12(16-10)17-14(20)18-13(11)19/h2-9H2,1H3,(H,18,19,20).
What are the key properties of 8-nonylpurine-2,6-dione?
8-nonylpurine-2,6-dione has a molecular weight of 276.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nonylpurine-2,6-dione is sourced from PubChem (CID 68921287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).