9-tert-butyl-3H-purine-2,6-dione

C9H12N4O2 — CID 58320174

IUPAC9-tert-butyl-3H-purine-2,6-dione
SMILESCC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C9H12N4O2/c1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14/h4H,1-3H3,(H2,11,12,14,15)
InChIKeyMOGNLGPIUIDGKG-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.17
Rot. Bonds

About 9-tert-butyl-3H-purine-2,6-dione

9-tert-butyl-3H-purine-2,6-dione (PubChem CID 58320174) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 9-tert-butyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-tert-butyl-3H-purine-2,6-dione
PubChem CID58320174
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name9-tert-butyl-3H-purine-2,6-dione
SMILESCC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C9H12N4O2/c1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14/h4H,1-3H3,(H2,11,12,14,15)
InChIKeyMOGNLGPIUIDGKG-UHFFFAOYSA-N
XLogP0.17
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-tert-butyl-3H-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 9-tert-butyl-3H-purine-2,6-dione?
The IUPAC name of 9-tert-butyl-3H-purine-2,6-dione (CID 58320174) is 9-tert-butyl-3H-purine-2,6-dione.
What is the SMILES notation for 9-tert-butyl-3H-purine-2,6-dione?
The canonical SMILES for 9-tert-butyl-3H-purine-2,6-dione is CC(C)(C)n1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 9-tert-butyl-3H-purine-2,6-dione?
The InChIKey is MOGNLGPIUIDGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-9(2,3)13-4-10-5-6(13)11-8(15)12-7(5)14/h4H,1-3H3,(H2,11,12,14,15).
What are the key properties of 9-tert-butyl-3H-purine-2,6-dione?
9-tert-butyl-3H-purine-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3H-purine-2,6-dione is sourced from PubChem (CID 58320174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).