3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione

C10H14N4O3 — CID 112568946

IUPAC3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)(C)O)nc21
InChIInChI=1S/C10H14N4O3/c1-4-14-6-5(7(15)13-9(14)16)11-8(12-6)10(2,3)17/h17H,4H2,1-3H3,(H,11,12)(H,13,15,16)
InChIKeyUMSMSQJTOMSUBK-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.34
Rot. Bonds2

About 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione

3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione (PubChem CID 112568946) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
PubChem CID112568946
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(C(C)(C)O)nc21
InChIInChI=1S/C10H14N4O3/c1-4-14-6-5(7(15)13-9(14)16)11-8(12-6)10(2,3)17/h17H,4H2,1-3H3,(H,11,12)(H,13,15,16)
InChIKeyUMSMSQJTOMSUBK-UHFFFAOYSA-N
XLogP-0.34
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
CID 112568931
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
8-(2-cyclohexylethyl)-3-ethyl-7H-purine-2,6-dione
CID 115925626
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
CID 115925596
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-(4-methylthiophen-3-yl)-7H-purine-2,6-dione
CID 112568950
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione (CID 112568946) is 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(C(C)(C)O)nc21.
What is the InChIKey of 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione?
The InChIKey is UMSMSQJTOMSUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-4-14-6-5(7(15)13-9(14)16)11-8(12-6)10(2,3)17/h17H,4H2,1-3H3,(H,11,12)(H,13,15,16).
What are the key properties of 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione?
3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione has a molecular weight of 238.25 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione is sourced from PubChem (CID 112568946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).