3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione

C14H14N4O3 — CID 115925596

IUPAC3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(C(O)c3ccccc3)nc21
InChIInChI=1S/C14H14N4O3/c1-2-18-12-9(13(20)17-14(18)21)15-11(16-12)10(19)8-6-4-3-5-7-8/h3-7,10,19H,2H2,1H3,(H,15,16)(H,17,20,21)
InChIKeyVUEVIFIAPIMUCK-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.51
Rot. Bonds3

About 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione

3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione (PubChem CID 115925596) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
PubChem CID115925596
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(C(O)c3ccccc3)nc21
InChIInChI=1S/C14H14N4O3/c1-2-18-12-9(13(20)17-14(18)21)15-11(16-12)10(19)8-6-4-3-5-7-8/h3-7,10,19H,2H2,1H3,(H,15,16)(H,17,20,21)
InChIKeyVUEVIFIAPIMUCK-UHFFFAOYSA-N
XLogP0.51
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 114402810
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
CID 112568946
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
6-amino-1-ethyl-5-[(2-hydroxy-2-phenylethyl)amino]pyrimidine-2,4-dione
CID 60649098
3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 112568925
3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
CID 112568931
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
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-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione (CID 115925596) is 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(C(O)c3ccccc3)nc21.
What is the InChIKey of 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione?
The InChIKey is VUEVIFIAPIMUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-2-18-12-9(13(20)17-14(18)21)15-11(16-12)10(19)8-6-4-3-5-7-8/h3-7,10,19H,2H2,1H3,(H,15,16)(H,17,20,21).
What are the key properties of 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione?
3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione has a molecular weight of 286.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione is sourced from PubChem (CID 115925596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).