2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide

C20H17N5O4 — CID 130340242

IUPAC2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C20H17N5O4/c1-2-29-14-10-8-12(9-11-14)17-21-16(19(26)24-28)15-18(23-17)25(20(27)22-15)13-6-4-3-5-7-13/h3-11,28H,2H2,1H3,(H,22,27)(H,24,26)
InChIKeyFUSBUAVUZCABMM-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.29
Rot. Bonds5

About 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide

2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide (PubChem CID 130340242) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
PubChem CID130340242
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C20H17N5O4/c1-2-29-14-10-8-12(9-11-14)17-21-16(19(26)24-28)15-18(23-17)25(20(27)22-15)13-6-4-3-5-7-13/h3-11,28H,2H2,1H3,(H,22,27)(H,24,26)
InChIKeyFUSBUAVUZCABMM-UHFFFAOYSA-N
XLogP2.29
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide
CID 149401949
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135732216
2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 135734255
methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130339985
2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
CID 130340425
2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
CID 130298900

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide (CID 130340242) is 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide?
The InChIKey is FUSBUAVUZCABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-2-29-14-10-8-12(9-11-14)17-21-16(19(26)24-28)15-18(23-17)25(20(27)22-15)13-6-4-3-5-7-13/h3-11,28H,2H2,1H3,(H,22,27)(H,24,26).
What are the key properties of 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide is sourced from PubChem (CID 130340242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).