3-methylpurine-2,6,8-trione

C6H4N4O3 — CID 10035199

IUPAC3-methylpurine-2,6,8-trione
SMILESCn1c(=O)[nH]c(=O)c2c1=NC(=O)N=2
InChIInChI=1S/C6H4N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H,9,11,13)
InChIKeyAEVIXGVYZJBOTB-UHFFFAOYSA-N
MW180.12 g/mol
LogP-2.55
Rot. Bonds

About 3-methylpurine-2,6,8-trione

3-methylpurine-2,6,8-trione (PubChem CID 10035199) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 3-methylpurine-2,6,8-trione.

Molecular Properties

Compound Name3-methylpurine-2,6,8-trione
PubChem CID10035199
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name3-methylpurine-2,6,8-trione
SMILESCn1c(=O)[nH]c(=O)c2c1=NC(=O)N=2
InChIInChI=1S/C6H4N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H,9,11,13)
InChIKeyAEVIXGVYZJBOTB-UHFFFAOYSA-N
XLogP-2.55
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylpurine-2,6,8-trione?
The IUPAC name of 3-methylpurine-2,6,8-trione (CID 10035199) is 3-methylpurine-2,6,8-trione.
What is the SMILES notation for 3-methylpurine-2,6,8-trione?
The canonical SMILES for 3-methylpurine-2,6,8-trione is Cn1c(=O)[nH]c(=O)c2c1=NC(=O)N=2.
What is the InChIKey of 3-methylpurine-2,6,8-trione?
The InChIKey is AEVIXGVYZJBOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H,9,11,13).
What are the key properties of 3-methylpurine-2,6,8-trione?
3-methylpurine-2,6,8-trione has a molecular weight of 180.12 g/mol, XLogP of -2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpurine-2,6,8-trione is sourced from PubChem (CID 10035199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).