8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione

C14H13N4O2+ — CID 73472778

IUPAC8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(Cc3ccccc3)=NC2=[N+](C)C1=O
InChIInChI=1S/C14H13N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1
InChIKeyOXBYCPITDWVZRO-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.71
Rot. Bonds2

About 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione

8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 73472778) has the molecular formula C14H13N4O2+ and a molecular weight of 269.28 g/mol. Its IUPAC name is 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID73472778
Molecular FormulaC14H13N4O2+
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(Cc3ccccc3)=NC2=[N+](C)C1=O
InChIInChI=1S/C14H13N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1
InChIKeyOXBYCPITDWVZRO-UHFFFAOYSA-N
XLogP0.71
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-benzyl-1,3-dimethylpurin-3-ium-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-benzyl-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione (CID 73472778) is 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione is CN1C(=O)C2=NC(Cc3ccccc3)=NC2=[N+](C)C1=O.
What is the InChIKey of 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is OXBYCPITDWVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1.
What are the key properties of 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione?
8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 269.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 73472778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).