9-dodecylpurine-2,6,8-trione

C17H26N4O3 — CID 66844216

IUPAC9-dodecylpurine-2,6,8-trione
SMILESCCCCCCCCCCCCN1C(=O)N=C2C(=O)NC(=O)N=C21
InChIInChI=1S/C17H26N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-17(21)24)15(22)20-16(23)19-14/h2-12H2,1H3,(H,20,22,23)
InChIKeyYEANWFFQXQMYEA-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.43
Rot. Bonds11

About 9-dodecylpurine-2,6,8-trione

9-dodecylpurine-2,6,8-trione (PubChem CID 66844216) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 9-dodecylpurine-2,6,8-trione.

Molecular Properties

Compound Name9-dodecylpurine-2,6,8-trione
PubChem CID66844216
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name9-dodecylpurine-2,6,8-trione
SMILESCCCCCCCCCCCCN1C(=O)N=C2C(=O)NC(=O)N=C21
InChIInChI=1S/C17H26N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-17(21)24)15(22)20-16(23)19-14/h2-12H2,1H3,(H,20,22,23)
InChIKeyYEANWFFQXQMYEA-UHFFFAOYSA-N
XLogP3.43
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 9-dodecylpurine-2,6,8-trione?
The IUPAC name of 9-dodecylpurine-2,6,8-trione (CID 66844216) is 9-dodecylpurine-2,6,8-trione.
What is the SMILES notation for 9-dodecylpurine-2,6,8-trione?
The canonical SMILES for 9-dodecylpurine-2,6,8-trione is CCCCCCCCCCCCN1C(=O)N=C2C(=O)NC(=O)N=C21.
What is the InChIKey of 9-dodecylpurine-2,6,8-trione?
The InChIKey is YEANWFFQXQMYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(18-17(21)24)15(22)20-16(23)19-14/h2-12H2,1H3,(H,20,22,23).
What are the key properties of 9-dodecylpurine-2,6,8-trione?
9-dodecylpurine-2,6,8-trione has a molecular weight of 334.42 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dodecylpurine-2,6,8-trione is sourced from PubChem (CID 66844216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).