1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione

C13H19N4O3+ — CID 76844972

IUPAC1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CCCC[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H19N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8,10H,4-7H2,1-3H3/q+1
InChIKeyFXBWGHQVCYHZJW-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.09
Rot. Bonds5

About 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione (PubChem CID 76844972) has the molecular formula C13H19N4O3+ and a molecular weight of 279.32 g/mol. Its IUPAC name is 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
PubChem CID76844972
Molecular FormulaC13H19N4O3+
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC Name1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CCCC[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H19N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8,10H,4-7H2,1-3H3/q+1
InChIKeyFXBWGHQVCYHZJW-UHFFFAOYSA-N
XLogP0.09
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione (CID 76844972) is 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione is CC(=O)CCCC[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is FXBWGHQVCYHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8,10H,4-7H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 279.32 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(5-oxohexyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76844972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).