3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione

C25H26N4O4 — CID 4010129

IUPAC3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione
SMILESC=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1
InChIInChI=1S/C25H26N4O4/c1-3-15-33-20-12-10-19(11-13-20)22-26-23-21(28(22)14-7-16-32-2)24(30)27-25(31)29(23)17-18-8-5-4-6-9-18/h3-6,8-13H,1,7,14-17H2,2H3,(H,27,30,31)
InChIKeyHHTCIXJVYPLULD-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.20
Rot. Bonds10

About 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione

3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione (PubChem CID 4010129) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione
PubChem CID4010129
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione
SMILESC=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1
InChIInChI=1S/C25H26N4O4/c1-3-15-33-20-12-10-19(11-13-20)22-26-23-21(28(22)14-7-16-32-2)24(30)27-25(31)29(23)17-18-8-5-4-6-9-18/h3-6,8-13H,1,7,14-17H2,2H3,(H,27,30,31)
InChIKeyHHTCIXJVYPLULD-UHFFFAOYSA-N
XLogP3.20
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)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 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione (CID 4010129) is 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione is C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCCOC)cc1.
What is the InChIKey of 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione?
The InChIKey is HHTCIXJVYPLULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-15-33-20-12-10-19(11-13-20)22-26-23-21(28(22)14-7-16-32-2)24(30)27-25(31)29(23)17-18-8-5-4-6-9-18/h3-6,8-13H,1,7,14-17H2,2H3,(H,27,30,31).
What are the key properties of 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione?
3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(3-methoxypropyl)-8-(4-prop-2-enoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 4010129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).