3-ethyl-1,7,8-trimethylpurine-2,6-dione

C10H14N4O2 — CID 59939546

IUPAC3-ethyl-1,7,8-trimethylpurine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(C)n2C
InChIInChI=1S/C10H14N4O2/c1-5-14-8-7(12(3)6(2)11-8)9(15)13(4)10(14)16/h5H2,1-4H3
InChIKeyCKGBUVUEAPYVHT-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.24
Rot. Bonds1

About 3-ethyl-1,7,8-trimethylpurine-2,6-dione

3-ethyl-1,7,8-trimethylpurine-2,6-dione (PubChem CID 59939546) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-ethyl-1,7,8-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1,7,8-trimethylpurine-2,6-dione
PubChem CID59939546
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-ethyl-1,7,8-trimethylpurine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(C)n2C
InChIInChI=1S/C10H14N4O2/c1-5-14-8-7(12(3)6(2)11-8)9(15)13(4)10(14)16/h5H2,1-4H3
InChIKeyCKGBUVUEAPYVHT-UHFFFAOYSA-N
XLogP-0.24
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-aminopropan-2-yl)-3-ethyl-7,8-dimethylpurine-2,6-dione
CID 82466218
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
3-(methoxymethylsulfonylmethyl)-1,7,8-trimethylpurine-2,6-dione
CID 59939552
2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetamide;2-(1,7,8-trimethyl-2,6-dioxopurin-3-yl)acetonitrile
CID 158557686
1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione
CID 82466284
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82465846
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
CID 82465845
3,7-diethyl-1-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464497
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,7,8-trimethylpurine-2,6-dione?
The IUPAC name of 3-ethyl-1,7,8-trimethylpurine-2,6-dione (CID 59939546) is 3-ethyl-1,7,8-trimethylpurine-2,6-dione.
What is the SMILES notation for 3-ethyl-1,7,8-trimethylpurine-2,6-dione?
The canonical SMILES for 3-ethyl-1,7,8-trimethylpurine-2,6-dione is CCn1c(=O)n(C)c(=O)c2c1nc(C)n2C.
What is the InChIKey of 3-ethyl-1,7,8-trimethylpurine-2,6-dione?
The InChIKey is CKGBUVUEAPYVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-5-14-8-7(12(3)6(2)11-8)9(15)13(4)10(14)16/h5H2,1-4H3.
What are the key properties of 3-ethyl-1,7,8-trimethylpurine-2,6-dione?
3-ethyl-1,7,8-trimethylpurine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,7,8-trimethylpurine-2,6-dione is sourced from PubChem (CID 59939546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).