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'}

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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).