1,3-diethylpurine-2,6,8-trione

C9H10N4O3 — CID 75611369

IUPAC1,3-diethylpurine-2,6,8-trione
SMILESCCn1c(=O)c2c(n(CC)c1=O)=NC(=O)N=2
InChIInChI=1S/C9H10N4O3/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3
InChIKeyGBYSJRWXSIKLFT-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.58
Rot. Bonds2

About 1,3-diethylpurine-2,6,8-trione

1,3-diethylpurine-2,6,8-trione (PubChem CID 75611369) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1,3-diethylpurine-2,6,8-trione.

Molecular Properties

Compound Name1,3-diethylpurine-2,6,8-trione
PubChem CID75611369
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name1,3-diethylpurine-2,6,8-trione
SMILESCCn1c(=O)c2c(n(CC)c1=O)=NC(=O)N=2
InChIInChI=1S/C9H10N4O3/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3
InChIKeyGBYSJRWXSIKLFT-UHFFFAOYSA-N
XLogP-1.58
TPSA85.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
Dimethylpropargylxanthine
CID 129675655
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
8-Oxo-9-ethylguanine
CID 129723627
Dimethylpropylxanthine
CID 129735825
1,3-dimethyl-6H-pteridine-2,4,7-trione
CID 134891836
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1-Ethyl-3-methyl-6-methylimino-1,3-diazinane-2,4-dione
CID 145918450

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylpurine-2,6,8-trione?
The IUPAC name of 1,3-diethylpurine-2,6,8-trione (CID 75611369) is 1,3-diethylpurine-2,6,8-trione.
What is the SMILES notation for 1,3-diethylpurine-2,6,8-trione?
The canonical SMILES for 1,3-diethylpurine-2,6,8-trione is CCn1c(=O)c2c(n(CC)c1=O)=NC(=O)N=2.
What is the InChIKey of 1,3-diethylpurine-2,6,8-trione?
The InChIKey is GBYSJRWXSIKLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3.
What are the key properties of 1,3-diethylpurine-2,6,8-trione?
1,3-diethylpurine-2,6,8-trione has a molecular weight of 222.20 g/mol, XLogP of -1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylpurine-2,6,8-trione is sourced from PubChem (CID 75611369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).