3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione

C17H21N5O3 — CID 2998788

IUPAC3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCOC
InChIInChI=1S/C17H21N5O3/c1-3-4-9-22-15-13(16(23)20-17(22)24)21(10-11-25-2)14(19-15)12-5-7-18-8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,23,24)
InChIKeyVYIKBIBGZDPIAF-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.39
Rot. Bonds7

About 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione

3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione (PubChem CID 2998788) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione
PubChem CID2998788
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCOC
InChIInChI=1S/C17H21N5O3/c1-3-4-9-22-15-13(16(23)20-17(22)24)21(10-11-25-2)14(19-15)12-5-7-18-8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,23,24)
InChIKeyVYIKBIBGZDPIAF-UHFFFAOYSA-N
XLogP1.39
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione?
The IUPAC name of 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione (CID 2998788) is 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione?
The canonical SMILES for 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCOC.
What is the InChIKey of 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione?
The InChIKey is VYIKBIBGZDPIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-4-9-22-15-13(16(23)20-17(22)24)21(10-11-25-2)14(19-15)12-5-7-18-8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,23,24).
What are the key properties of 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione?
3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(2-methoxyethyl)-8-pyridin-4-ylpurine-2,6-dione is sourced from PubChem (CID 2998788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).