2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid

C21H18N4O5 — CID 130340011

IUPAC2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid
SMILESCCOc1ccc(-c2nc(C(=O)O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H18N4O5/c1-3-30-13-10-8-12(9-11-13)18-22-17(20(26)27)16-19(24-18)25(21(28)23-16)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyQPKHLETUWLUFDW-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid

2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid (PubChem CID 130340011) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid
PubChem CID130340011
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid
SMILESCCOc1ccc(-c2nc(C(=O)O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H18N4O5/c1-3-30-13-10-8-12(9-11-13)18-22-17(20(26)27)16-19(24-18)25(21(28)23-16)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyQPKHLETUWLUFDW-UHFFFAOYSA-N
XLogP2.88
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid (CID 130340011) is 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid is CCOc1ccc(-c2nc(C(=O)O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid?
The InChIKey is QPKHLETUWLUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-3-30-13-10-8-12(9-11-13)18-22-17(20(26)27)16-19(24-18)25(21(28)23-16)14-6-4-5-7-15(14)29-2/h4-11H,3H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid?
2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylic acid is sourced from PubChem (CID 130340011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).