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

C25H25N5O5 — CID 130340031

IUPACbutyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(OCC)cc4)nc32)c1
InChIInChI=1S/C25H25N5O5/c1-3-5-13-35-24(32)16-7-6-8-17(14-16)30-23-20(28-25(30)33)19(21(26)31)27-22(29-23)15-9-11-18(12-10-15)34-4-2/h6-12,14H,3-5,13H2,1-2H3,(H2,26,31)(H,28,33)
InChIKeyOJTOGSHUBJKZGC-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.23
Rot. Bonds9

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

butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate (PubChem CID 130340031) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
PubChem CID130340031
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Namebutyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(OCC)cc4)nc32)c1
InChIInChI=1S/C25H25N5O5/c1-3-5-13-35-24(32)16-7-6-8-17(14-16)30-23-20(28-25(30)33)19(21(26)31)27-22(29-23)15-9-11-18(12-10-15)34-4-2/h6-12,14H,3-5,13H2,1-2H3,(H2,26,31)(H,28,33)
InChIKeyOJTOGSHUBJKZGC-UHFFFAOYSA-N
XLogP3.23
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate with MolForge

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Related Compounds

ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130340366
ethyl 3-[2-(4-azidophenyl)-6-carbamoyl-8-oxo-7H-purin-9-yl]benzoate
CID 155094686
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
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
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
2-(4-ethoxyphenyl)-N'-hydroxy-9-(3-nitrophenyl)-8-oxo-7H-purine-6-carboximidamide
CID 149401949
2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422839
2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135732216
2-(2-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422841
2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
CID 130340425
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359

Frequently Asked Questions

What is the IUPAC name of butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The IUPAC name of butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate (CID 130340031) is butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate.
What is the SMILES notation for butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The canonical SMILES for butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate is CCCCOC(=O)c1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(OCC)cc4)nc32)c1.
What is the InChIKey of butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The InChIKey is OJTOGSHUBJKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-3-5-13-35-24(32)16-7-6-8-17(14-16)30-23-20(28-25(30)33)19(21(26)31)27-22(29-23)15-9-11-18(12-10-15)34-4-2/h6-12,14H,3-5,13H2,1-2H3,(H2,26,31)(H,28,33).
What are the key properties of butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate has a molecular weight of 475.51 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate is sourced from PubChem (CID 130340031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).