9-methylpurine-2,6,8-trione

C6H4N4O3 — CID 53249617

IUPAC9-methylpurine-2,6,8-trione
SMILESCN1C(=O)N=C2C(=O)NC(=O)N=C21
InChIInChI=1S/C6H4N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,9,11,12)
InChIKeyVILKVFMLOSXUPE-UHFFFAOYSA-N
MW180.12 g/mol
LogP-0.86
Rot. Bonds

About 9-methylpurine-2,6,8-trione

9-methylpurine-2,6,8-trione (PubChem CID 53249617) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 9-methylpurine-2,6,8-trione.

Molecular Properties

Compound Name9-methylpurine-2,6,8-trione
PubChem CID53249617
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name9-methylpurine-2,6,8-trione
SMILESCN1C(=O)N=C2C(=O)NC(=O)N=C21
InChIInChI=1S/C6H4N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,9,11,12)
InChIKeyVILKVFMLOSXUPE-UHFFFAOYSA-N
XLogP-0.86
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methylpurine-2,6,8-trione?
The IUPAC name of 9-methylpurine-2,6,8-trione (CID 53249617) is 9-methylpurine-2,6,8-trione.
What is the SMILES notation for 9-methylpurine-2,6,8-trione?
The canonical SMILES for 9-methylpurine-2,6,8-trione is CN1C(=O)N=C2C(=O)NC(=O)N=C21.
What is the InChIKey of 9-methylpurine-2,6,8-trione?
The InChIKey is VILKVFMLOSXUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,9,11,12).
What are the key properties of 9-methylpurine-2,6,8-trione?
9-methylpurine-2,6,8-trione has a molecular weight of 180.12 g/mol, XLogP of -0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylpurine-2,6,8-trione is sourced from PubChem (CID 53249617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).