1,3,8-trimethylpurin-3-ium-2,6-dione

C8H9N4O2+ — CID 76844968

IUPAC1,3,8-trimethylpurin-3-ium-2,6-dione
SMILESCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C8H9N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3/q+1
InChIKeyAKJAASMIOLYTNP-UHFFFAOYSA-N
MW193.19 g/mol
LogP-0.51
Rot. Bonds

About 1,3,8-trimethylpurin-3-ium-2,6-dione

1,3,8-trimethylpurin-3-ium-2,6-dione (PubChem CID 76844968) has the molecular formula C8H9N4O2+ and a molecular weight of 193.19 g/mol. Its IUPAC name is 1,3,8-trimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3,8-trimethylpurin-3-ium-2,6-dione
PubChem CID76844968
Molecular FormulaC8H9N4O2+
Molecular Weight193.19 g/mol
Exact Mass193.07
IUPAC Name1,3,8-trimethylpurin-3-ium-2,6-dione
SMILESCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C8H9N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3/q+1
InChIKeyAKJAASMIOLYTNP-UHFFFAOYSA-N
XLogP-0.51
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1.3.4-Trimethylxanthin
CID 89710147
1,3,4,9-Tetramethylpurine-2,6,8-trione
CID 67546830
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Trimethylhypoxanthin
CID 129646145
Dimethylpropylxanthine
CID 129735825
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-Methylpurine-2,6-dione
CID 9942236
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethylpurin-3-ium-2,6-dione?
The IUPAC name of 1,3,8-trimethylpurin-3-ium-2,6-dione (CID 76844968) is 1,3,8-trimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 1,3,8-trimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 1,3,8-trimethylpurin-3-ium-2,6-dione is CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1.
What is the InChIKey of 1,3,8-trimethylpurin-3-ium-2,6-dione?
The InChIKey is AKJAASMIOLYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3/q+1.
What are the key properties of 1,3,8-trimethylpurin-3-ium-2,6-dione?
1,3,8-trimethylpurin-3-ium-2,6-dione has a molecular weight of 193.19 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 76844968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).