methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate

C26H19N5O4 — CID 130339985

IUPACmethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(-c5ccccc5)cc4)nc32)c1
InChIInChI=1S/C26H19N5O4/c1-35-25(33)18-8-5-9-19(14-18)31-24-21(29-26(31)34)20(22(27)32)28-23(30-24)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-14H,1H3,(H2,27,32)(H,29,34)
InChIKeyOINSHNRUDJNCQG-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate

methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate (PubChem CID 130339985) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
PubChem CID130339985
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC Namemethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(-c5ccccc5)cc4)nc32)c1
InChIInChI=1S/C26H19N5O4/c1-35-25(33)18-8-5-9-19(14-18)31-24-21(29-26(31)34)20(22(27)32)28-23(30-24)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-14H,1H3,(H2,27,32)(H,29,34)
InChIKeyOINSHNRUDJNCQG-UHFFFAOYSA-N
XLogP3.33
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130340366
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422839
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2-(3-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 16825178
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359
ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
CID 155094686
9-(3-methoxyphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide
CID 7599621
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267847
2-(3-hydroxyphenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603381

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
The IUPAC name of methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate (CID 130339985) is methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate.
What is the SMILES notation for methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
The canonical SMILES for methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate is COC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(-c5ccccc5)cc4)nc32)c1.
What is the InChIKey of methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
The InChIKey is OINSHNRUDJNCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4/c1-35-25(33)18-8-5-9-19(14-18)31-24-21(29-26(31)34)20(22(27)32)28-23(30-24)17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-14H,1H3,(H2,27,32)(H,29,34).
What are the key properties of methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate has a molecular weight of 465.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate is sourced from PubChem (CID 130339985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).