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

C27H21N5O4 — CID 130340366

IUPACethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(-c5ccccc5)cc4)nc32)c1
InChIInChI=1S/C27H21N5O4/c1-2-36-26(34)19-9-6-10-20(15-19)32-25-22(30-27(32)35)21(23(28)33)29-24(31-25)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H2,28,33)(H,30,35)
InChIKeyOVTDKXNYSHQPCO-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.72
Rot. Bonds6

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

ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate (PubChem CID 130340366) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
PubChem CID130340366
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Nameethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(-c5ccccc5)cc4)nc32)c1
InChIInChI=1S/C27H21N5O4/c1-2-36-26(34)19-9-6-10-20(15-19)32-25-22(30-27(32)35)21(23(28)33)29-24(31-25)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H2,28,33)(H,30,35)
InChIKeyOVTDKXNYSHQPCO-UHFFFAOYSA-N
XLogP3.72
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130339985
ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
CID 155094686
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422839
2-(3-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 16825178
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359
2-(3-hydroxyphenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603381
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
9-(3-methoxyphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide
CID 7599621
2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16810154

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
The IUPAC name of ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate (CID 130340366) is ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate.
What is the SMILES notation for ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
The canonical SMILES for ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate is CCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(-c5ccccc5)cc4)nc32)c1.
What is the InChIKey of ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
The InChIKey is OVTDKXNYSHQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-2-36-26(34)19-9-6-10-20(15-19)32-25-22(30-27(32)35)21(23(28)33)29-24(31-25)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H2,28,33)(H,30,35).
What are the key properties of ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate?
ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate has a molecular weight of 479.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate is sourced from PubChem (CID 130340366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).