1,3-dimethylpurine-2,6,8-trione

C7H6N4O3 — CID 14754220

IUPAC1,3-dimethylpurine-2,6,8-trione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=O)N=2
InChIInChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3
InChIKeyXNSYLGPLANWBHH-UHFFFAOYSA-N
MW194.15 g/mol
LogP-2.54
Rot. Bonds

About 1,3-dimethylpurine-2,6,8-trione

1,3-dimethylpurine-2,6,8-trione (PubChem CID 14754220) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1,3-dimethylpurine-2,6,8-trione.

Molecular Properties

Compound Name1,3-dimethylpurine-2,6,8-trione
PubChem CID14754220
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name1,3-dimethylpurine-2,6,8-trione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=O)N=2
InChIInChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3
InChIKeyXNSYLGPLANWBHH-UHFFFAOYSA-N
XLogP-2.54
TPSA85.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-2.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpurine-2,6,8-trione?
The IUPAC name of 1,3-dimethylpurine-2,6,8-trione (CID 14754220) is 1,3-dimethylpurine-2,6,8-trione.
What is the SMILES notation for 1,3-dimethylpurine-2,6,8-trione?
The canonical SMILES for 1,3-dimethylpurine-2,6,8-trione is Cn1c(=O)c2c(n(C)c1=O)=NC(=O)N=2.
What is the InChIKey of 1,3-dimethylpurine-2,6,8-trione?
The InChIKey is XNSYLGPLANWBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3.
What are the key properties of 1,3-dimethylpurine-2,6,8-trione?
1,3-dimethylpurine-2,6,8-trione has a molecular weight of 194.15 g/mol, XLogP of -2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpurine-2,6,8-trione is sourced from PubChem (CID 14754220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).