8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione

C18H22N4O4 — CID 3152882

IUPAC8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)c1ccccc1
InChIInChI=1S/C18H22N4O4/c1-12(13-8-6-5-7-9-13)22-14-15(19-17(22)26-11-10-25-4)20(2)18(24)21(3)16(14)23/h5-9,12H,10-11H2,1-4H3
InChIKeyMNXYTIFWXXSSHS-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.07
Rot. Bonds6

About 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione

8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione (PubChem CID 3152882) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione
PubChem CID3152882
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione
SMILESCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)c1ccccc1
InChIInChI=1S/C18H22N4O4/c1-12(13-8-6-5-7-9-13)22-14-15(19-17(22)26-11-10-25-4)20(2)18(24)21(3)16(14)23/h5-9,12H,10-11H2,1-4H3
InChIKeyMNXYTIFWXXSSHS-UHFFFAOYSA-N
XLogP1.07
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-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 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione (CID 3152882) is 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione is COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)c1ccccc1.
What is the InChIKey of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione?
The InChIKey is MNXYTIFWXXSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(13-8-6-5-7-9-13)22-14-15(19-17(22)26-11-10-25-4)20(2)18(24)21(3)16(14)23/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione?
8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione has a molecular weight of 358.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethoxy)-1,3-dimethyl-7-(1-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3152882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).