8-methylpurine-2,6-dione

C6H4N4O2 — CID 11147906

IUPAC8-methylpurine-2,6-dione
SMILESCC1=NC2=NC(=O)NC(=O)C2=N1
InChIInChI=1S/C6H4N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H,10,11,12)
InChIKeyNJIJTHZZRSKVRJ-UHFFFAOYSA-N
MW164.12 g/mol
LogP-0.49
Rot. Bonds

About 8-methylpurine-2,6-dione

8-methylpurine-2,6-dione (PubChem CID 11147906) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is 8-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-methylpurine-2,6-dione
PubChem CID11147906
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Name8-methylpurine-2,6-dione
SMILESCC1=NC2=NC(=O)NC(=O)C2=N1
InChIInChI=1S/C6H4N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H,10,11,12)
InChIKeyNJIJTHZZRSKVRJ-UHFFFAOYSA-N
XLogP-0.49
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methylpurine-2,6-dione?
The IUPAC name of 8-methylpurine-2,6-dione (CID 11147906) is 8-methylpurine-2,6-dione.
What is the SMILES notation for 8-methylpurine-2,6-dione?
The canonical SMILES for 8-methylpurine-2,6-dione is CC1=NC2=NC(=O)NC(=O)C2=N1.
What is the InChIKey of 8-methylpurine-2,6-dione?
The InChIKey is NJIJTHZZRSKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H,10,11,12).
What are the key properties of 8-methylpurine-2,6-dione?
8-methylpurine-2,6-dione has a molecular weight of 164.12 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylpurine-2,6-dione is sourced from PubChem (CID 11147906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).