9-benzyl-8-(2-ethoxyethenyl)purine

C16H16N4O — CID 86606865

IUPAC9-benzyl-8-(2-ethoxyethenyl)purine
SMILESCCOC=Cc1nc2cncnc2n1Cc1ccccc1
InChIInChI=1S/C16H16N4O/c1-2-21-9-8-15-19-14-10-17-12-18-16(14)20(15)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3
InChIKeyIJSXZXWKNAGMBG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.88
Rot. Bonds5

About 9-benzyl-8-(2-ethoxyethenyl)purine

9-benzyl-8-(2-ethoxyethenyl)purine (PubChem CID 86606865) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 9-benzyl-8-(2-ethoxyethenyl)purine.

Molecular Properties

Compound Name9-benzyl-8-(2-ethoxyethenyl)purine
PubChem CID86606865
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name9-benzyl-8-(2-ethoxyethenyl)purine
SMILESCCOC=Cc1nc2cncnc2n1Cc1ccccc1
InChIInChI=1S/C16H16N4O/c1-2-21-9-8-15-19-14-10-17-12-18-16(14)20(15)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3
InChIKeyIJSXZXWKNAGMBG-UHFFFAOYSA-N
XLogP2.88
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
CID 69014896
methyl 4-(9-benzylpurin-8-yl)-2,4-dioxobutanoate
CID 90937985
8-[(4-fluorophenyl)methyl]-6-phenylpteridin-7-one
CID 3233076
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
CID 53245550
1-(8-phenylpurin-9-yl)propan-2-amine
CID 82665271
1-benzyl-3-propoxypyrazolo[3,4-d]pyrimidine
CID 23395200
8-[2-(2-methoxyphenyl)ethyl]-6-(2-phenylethyl)pteridin-7-one
CID 3235492
3-benzyl-2-[2-(1,2-dimethylindol-3-yl)ethenyl]quinazolin-4-one
CID 3849018
3-benzyl-6-chloro-2-methylimidazo[4,5-b]pyridine
CID 135336062
9-methylpurine-8-carbaldehyde
CID 59036847
3-[(4-methylphenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 53245528
2-chloro-5-[(Z)-2-ethoxyethenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 170627268

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-(2-ethoxyethenyl)purine?
The IUPAC name of 9-benzyl-8-(2-ethoxyethenyl)purine (CID 86606865) is 9-benzyl-8-(2-ethoxyethenyl)purine.
What is the SMILES notation for 9-benzyl-8-(2-ethoxyethenyl)purine?
The canonical SMILES for 9-benzyl-8-(2-ethoxyethenyl)purine is CCOC=Cc1nc2cncnc2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-8-(2-ethoxyethenyl)purine?
The InChIKey is IJSXZXWKNAGMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-21-9-8-15-19-14-10-17-12-18-16(14)20(15)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3.
What are the key properties of 9-benzyl-8-(2-ethoxyethenyl)purine?
9-benzyl-8-(2-ethoxyethenyl)purine has a molecular weight of 280.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-(2-ethoxyethenyl)purine is sourced from PubChem (CID 86606865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).