1,3-dibutylpurin-3-ium-2,6-dione

C13H19N4O2+ — CID 71650856

IUPAC1,3-dibutylpurin-3-ium-2,6-dione
SMILESCCCCN1C(=O)C2=NC=NC2=[N+](CCCC)C1=O
InChIInChI=1S/C13H19N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3/q+1
InChIKeyLGUNPPSQVNGGSQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.44
Rot. Bonds6

About 1,3-dibutylpurin-3-ium-2,6-dione

1,3-dibutylpurin-3-ium-2,6-dione (PubChem CID 71650856) has the molecular formula C13H19N4O2+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 1,3-dibutylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dibutylpurin-3-ium-2,6-dione
PubChem CID71650856
Molecular FormulaC13H19N4O2+
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC Name1,3-dibutylpurin-3-ium-2,6-dione
SMILESCCCCN1C(=O)C2=NC=NC2=[N+](CCCC)C1=O
InChIInChI=1S/C13H19N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3/q+1
InChIKeyLGUNPPSQVNGGSQ-UHFFFAOYSA-N
XLogP1.44
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
1.3.4-Trimethylxanthin
CID 89710147
Trimethylhypoxanthin
CID 129646145
Dimethylpropylxanthine
CID 129735825
1-Methylpurine-2,6-dione
CID 9942236
1,8-Dipropylpurine-2,6-dione
CID 18936627
1-(2-Oxopropyl)purine-2,6-dione
CID 21663893
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 67731388
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Nonylpurine-2,6-dione
CID 68921284

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylpurin-3-ium-2,6-dione?
The IUPAC name of 1,3-dibutylpurin-3-ium-2,6-dione (CID 71650856) is 1,3-dibutylpurin-3-ium-2,6-dione.
What is the SMILES notation for 1,3-dibutylpurin-3-ium-2,6-dione?
The canonical SMILES for 1,3-dibutylpurin-3-ium-2,6-dione is CCCCN1C(=O)C2=NC=NC2=[N+](CCCC)C1=O.
What is the InChIKey of 1,3-dibutylpurin-3-ium-2,6-dione?
The InChIKey is LGUNPPSQVNGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 1,3-dibutylpurin-3-ium-2,6-dione?
1,3-dibutylpurin-3-ium-2,6-dione has a molecular weight of 263.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylpurin-3-ium-2,6-dione is sourced from PubChem (CID 71650856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).