9-ethynyl-3-methylpurine-2,6-dione

C8H6N4O2 — CID 70142897

IUPAC9-ethynyl-3-methylpurine-2,6-dione
SMILESC#Cn1cnc2c(=O)[nH]c(=O)n(C)c21
InChIInChI=1S/C8H6N4O2/c1-3-12-4-9-5-6(13)10-8(14)11(2)7(5)12/h1,4H,2H3,(H,10,13,14)
InChIKeyFPJFMLAIIOBOKJ-UHFFFAOYSA-N
MW190.16 g/mol
LogP-1.14
Rot. Bonds

About 9-ethynyl-3-methylpurine-2,6-dione

9-ethynyl-3-methylpurine-2,6-dione (PubChem CID 70142897) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 9-ethynyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name9-ethynyl-3-methylpurine-2,6-dione
PubChem CID70142897
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name9-ethynyl-3-methylpurine-2,6-dione
SMILESC#Cn1cnc2c(=O)[nH]c(=O)n(C)c21
InChIInChI=1S/C8H6N4O2/c1-3-12-4-9-5-6(13)10-8(14)11(2)7(5)12/h1,4H,2H3,(H,10,13,14)
InChIKeyFPJFMLAIIOBOKJ-UHFFFAOYSA-N
XLogP-1.14
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-ethynyl-3-methylpurine-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 9-ethynyl-3-methylpurine-2,6-dione?
The IUPAC name of 9-ethynyl-3-methylpurine-2,6-dione (CID 70142897) is 9-ethynyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 9-ethynyl-3-methylpurine-2,6-dione?
The canonical SMILES for 9-ethynyl-3-methylpurine-2,6-dione is C#Cn1cnc2c(=O)[nH]c(=O)n(C)c21.
What is the InChIKey of 9-ethynyl-3-methylpurine-2,6-dione?
The InChIKey is FPJFMLAIIOBOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-3-12-4-9-5-6(13)10-8(14)11(2)7(5)12/h1,4H,2H3,(H,10,13,14).
What are the key properties of 9-ethynyl-3-methylpurine-2,6-dione?
9-ethynyl-3-methylpurine-2,6-dione has a molecular weight of 190.16 g/mol, XLogP of -1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethynyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 70142897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).