2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide

C20H17N7O5 — CID 149401949

IUPAC2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide
SMILESCCOc1ccc(-c2nc(C(N)=NO)c3[nH]c(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)cc1
InChIInChI=1S/C20H17N7O5/c1-2-32-14-8-6-11(7-9-14)18-22-15(17(21)25-29)16-19(24-18)26(20(28)23-16)12-4-3-5-13(10-12)27(30)31/h3-10,29H,2H2,1H3,(H2,21,25)(H,23,28)
InChIKeyYPOKRDUHEXWVRF-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.18
Rot. Bonds6

About 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide

2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide (PubChem CID 149401949) has the molecular formula C20H17N7O5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide
PubChem CID149401949
Molecular FormulaC20H17N7O5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide
SMILESCCOc1ccc(-c2nc(C(N)=NO)c3[nH]c(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)cc1
InChIInChI=1S/C20H17N7O5/c1-2-32-14-8-6-11(7-9-14)18-22-15(17(21)25-29)16-19(24-18)26(20(28)23-16)12-4-3-5-13(10-12)27(30)31/h3-10,29H,2H2,1H3,(H2,21,25)(H,23,28)
InChIKeyYPOKRDUHEXWVRF-UHFFFAOYSA-N
XLogP2.18
TPSA174.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carbonitrile
CID 130298900
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422839
ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130340366
2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135732216
ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
CID 155094686
2-(2-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422841
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide (CID 149401949) is 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide is CCOc1ccc(-c2nc(C(N)=NO)c3[nH]c(=O)n(-c4cccc([N+](=O)[O-])c4)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide?
The InChIKey is YPOKRDUHEXWVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O5/c1-2-32-14-8-6-11(7-9-14)18-22-15(17(21)25-29)16-19(24-18)26(20(28)23-16)12-4-3-5-13(10-12)27(30)31/h3-10,29H,2H2,1H3,(H2,21,25)(H,23,28).
What are the key properties of 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide?
2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide has a molecular weight of 435.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide is sourced from PubChem (CID 149401949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).