1,7,9-trimethylpurin-9-ium-6-one

C8H11N4O+ — CID 10406096

IUPAC1,7,9-trimethylpurin-9-ium-6-one
SMILESCn1cnc2c(c1=O)n(C)c[n+]2C
InChIInChI=1S/C8H11N4O/c1-10-4-9-7-6(8(10)13)11(2)5-12(7)3/h4-5H,1-3H3/q+1
InChIKeyNNODQXZFTXWGTR-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.90
Rot. Bonds

About 1,7,9-trimethylpurin-9-ium-6-one

1,7,9-trimethylpurin-9-ium-6-one (PubChem CID 10406096) has the molecular formula C8H11N4O+ and a molecular weight of 179.20 g/mol. Its IUPAC name is 1,7,9-trimethylpurin-9-ium-6-one.

Molecular Properties

Compound Name1,7,9-trimethylpurin-9-ium-6-one
PubChem CID10406096
Molecular FormulaC8H11N4O+
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name1,7,9-trimethylpurin-9-ium-6-one
SMILESCn1cnc2c(c1=O)n(C)c[n+]2C
InChIInChI=1S/C8H11N4O/c1-10-4-9-7-6(8(10)13)11(2)5-12(7)3/h4-5H,1-3H3/q+1
InChIKeyNNODQXZFTXWGTR-UHFFFAOYSA-N
XLogP-0.90
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.90
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

1,7-dimethylpurin-6-one;propane
CID 142357897
7-methoxy-1-methylpurin-6-one
CID 14192026
6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide
CID 11537146
1,3,7-trimethylpurine-2,6-dione
CID 131953138
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
1,3,7-trimethyl-2-sulfanylidenepurin-6-one
CID 23269076
5-iodo-3,6-dimethylpyrimidin-4-one
CID 66342888
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
1,7-dimethyl-3H-purine-2,6-dione
CID 158451320
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
6-chloro-5-fluoro-3-methylpyrimidin-4-one
CID 133060787

Frequently Asked Questions

What is the IUPAC name of 1,7,9-trimethylpurin-9-ium-6-one?
The IUPAC name of 1,7,9-trimethylpurin-9-ium-6-one (CID 10406096) is 1,7,9-trimethylpurin-9-ium-6-one.
What is the SMILES notation for 1,7,9-trimethylpurin-9-ium-6-one?
The canonical SMILES for 1,7,9-trimethylpurin-9-ium-6-one is Cn1cnc2c(c1=O)n(C)c[n+]2C.
What is the InChIKey of 1,7,9-trimethylpurin-9-ium-6-one?
The InChIKey is NNODQXZFTXWGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N4O/c1-10-4-9-7-6(8(10)13)11(2)5-12(7)3/h4-5H,1-3H3/q+1.
What are the key properties of 1,7,9-trimethylpurin-9-ium-6-one?
1,7,9-trimethylpurin-9-ium-6-one has a molecular weight of 179.20 g/mol, XLogP of -0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,9-trimethylpurin-9-ium-6-one is sourced from PubChem (CID 10406096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).