1-methyl-7,9-dihydropurine-6,8-dione

C6H6N4O2 — CID 23422308

IUPAC1-methyl-7,9-dihydropurine-6,8-dione
SMILESCn1cnc2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)
InChIKeyADIMQKLDGATCCS-UHFFFAOYSA-N
MW166.14 g/mol
LogP-1.05
Rot. Bonds

About 1-methyl-7,9-dihydropurine-6,8-dione

1-methyl-7,9-dihydropurine-6,8-dione (PubChem CID 23422308) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-methyl-7,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name1-methyl-7,9-dihydropurine-6,8-dione
PubChem CID23422308
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name1-methyl-7,9-dihydropurine-6,8-dione
SMILESCn1cnc2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)
InChIKeyADIMQKLDGATCCS-UHFFFAOYSA-N
XLogP-1.05
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-7,9-dihydropurine-6,8-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 1-methyl-7,9-dihydropurine-6,8-dione?
The IUPAC name of 1-methyl-7,9-dihydropurine-6,8-dione (CID 23422308) is 1-methyl-7,9-dihydropurine-6,8-dione.
What is the SMILES notation for 1-methyl-7,9-dihydropurine-6,8-dione?
The canonical SMILES for 1-methyl-7,9-dihydropurine-6,8-dione is Cn1cnc2[nH]c(=O)[nH]c2c1=O.
What is the InChIKey of 1-methyl-7,9-dihydropurine-6,8-dione?
The InChIKey is ADIMQKLDGATCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12).
What are the key properties of 1-methyl-7,9-dihydropurine-6,8-dione?
1-methyl-7,9-dihydropurine-6,8-dione has a molecular weight of 166.14 g/mol, XLogP of -1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7,9-dihydropurine-6,8-dione is sourced from PubChem (CID 23422308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).