3-ethyl-1-methylpurin-3-ium-2,6-dione

C8H9N4O2+ — CID 73200788

IUPAC3-ethyl-1-methylpurin-3-ium-2,6-dione
SMILESCC[N+]1=C2N=CN=C2C(=O)N(C)C1=O
InChIInChI=1S/C8H9N4O2/c1-3-12-6-5(9-4-10-6)7(13)11(2)8(12)14/h4H,3H2,1-2H3/q+1
InChIKeyKVEYEKZYVBNALF-UHFFFAOYSA-N
MW193.19 g/mol
LogP-0.51
Rot. Bonds1

About 3-ethyl-1-methylpurin-3-ium-2,6-dione

3-ethyl-1-methylpurin-3-ium-2,6-dione (PubChem CID 73200788) has the molecular formula C8H9N4O2+ and a molecular weight of 193.19 g/mol. Its IUPAC name is 3-ethyl-1-methylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-methylpurin-3-ium-2,6-dione
PubChem CID73200788
Molecular FormulaC8H9N4O2+
Molecular Weight193.19 g/mol
Exact Mass193.07
IUPAC Name3-ethyl-1-methylpurin-3-ium-2,6-dione
SMILESCC[N+]1=C2N=CN=C2C(=O)N(C)C1=O
InChIInChI=1S/C8H9N4O2/c1-3-12-6-5(9-4-10-6)7(13)11(2)8(12)14/h4H,3H2,1-2H3/q+1
InChIKeyKVEYEKZYVBNALF-UHFFFAOYSA-N
XLogP-0.51
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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-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-(2-Oxopropyl)purine-2,6-dione
CID 21663893
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methylpurin-3-ium-2,6-dione?
The IUPAC name of 3-ethyl-1-methylpurin-3-ium-2,6-dione (CID 73200788) is 3-ethyl-1-methylpurin-3-ium-2,6-dione.
What is the SMILES notation for 3-ethyl-1-methylpurin-3-ium-2,6-dione?
The canonical SMILES for 3-ethyl-1-methylpurin-3-ium-2,6-dione is CC[N+]1=C2N=CN=C2C(=O)N(C)C1=O.
What is the InChIKey of 3-ethyl-1-methylpurin-3-ium-2,6-dione?
The InChIKey is KVEYEKZYVBNALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N4O2/c1-3-12-6-5(9-4-10-6)7(13)11(2)8(12)14/h4H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-1-methylpurin-3-ium-2,6-dione?
3-ethyl-1-methylpurin-3-ium-2,6-dione has a molecular weight of 193.19 g/mol, XLogP of -0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methylpurin-3-ium-2,6-dione is sourced from PubChem (CID 73200788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).