5-hexanoyl-1,3-dimethylpurine-2,6-dione

C13H18N4O3 — CID 22402187

IUPAC5-hexanoyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCC(=O)C12N=CN=C1N(C)C(=O)N(C)C2=O
InChIInChI=1S/C13H18N4O3/c1-4-5-6-7-9(18)13-10(14-8-15-13)16(2)12(20)17(3)11(13)19/h8H,4-7H2,1-3H3
InChIKeyZAAMHNVRZFBPAS-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.84
Rot. Bonds5

About 5-hexanoyl-1,3-dimethylpurine-2,6-dione

5-hexanoyl-1,3-dimethylpurine-2,6-dione (PubChem CID 22402187) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-hexanoyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name5-hexanoyl-1,3-dimethylpurine-2,6-dione
PubChem CID22402187
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-hexanoyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCC(=O)C12N=CN=C1N(C)C(=O)N(C)C2=O
InChIInChI=1S/C13H18N4O3/c1-4-5-6-7-9(18)13-10(14-8-15-13)16(2)12(20)17(3)11(13)19/h8H,4-7H2,1-3H3
InChIKeyZAAMHNVRZFBPAS-UHFFFAOYSA-N
XLogP0.84
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-Oxohexyl)-3,5-dimethylxanthine
CID 162640077

Frequently Asked Questions

What is the IUPAC name of 5-hexanoyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 5-hexanoyl-1,3-dimethylpurine-2,6-dione (CID 22402187) is 5-hexanoyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 5-hexanoyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 5-hexanoyl-1,3-dimethylpurine-2,6-dione is CCCCCC(=O)C12N=CN=C1N(C)C(=O)N(C)C2=O.
What is the InChIKey of 5-hexanoyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZAAMHNVRZFBPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-5-6-7-9(18)13-10(14-8-15-13)16(2)12(20)17(3)11(13)19/h8H,4-7H2,1-3H3.
What are the key properties of 5-hexanoyl-1,3-dimethylpurine-2,6-dione?
5-hexanoyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 278.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexanoyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22402187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).