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

C6H6N4O2 — CID 135755327

IUPAC9-methyl-1,7-dihydropurine-6,8-dione
SMILESCn1c(=O)[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)
InChIKeySFUGVQVXSJRUDK-UHFFFAOYSA-N
MW166.14 g/mol
LogP-1.05
Rot. Bonds

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

9-methyl-1,7-dihydropurine-6,8-dione (PubChem CID 135755327) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 9-methyl-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name9-methyl-1,7-dihydropurine-6,8-dione
PubChem CID135755327
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name9-methyl-1,7-dihydropurine-6,8-dione
SMILESCn1c(=O)[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)
InChIKeySFUGVQVXSJRUDK-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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1,7-dihydropurine-6,8-dione?
The IUPAC name of 9-methyl-1,7-dihydropurine-6,8-dione (CID 135755327) is 9-methyl-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 9-methyl-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 9-methyl-1,7-dihydropurine-6,8-dione is Cn1c(=O)[nH]c2c(=O)[nH]cnc21.
What is the InChIKey of 9-methyl-1,7-dihydropurine-6,8-dione?
The InChIKey is SFUGVQVXSJRUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11).
What are the key properties of 9-methyl-1,7-dihydropurine-6,8-dione?
9-methyl-1,7-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 9-methyl-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 135755327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).