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

C13H19N4O3+ — CID 71627811

IUPAC3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H19N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10H,4-7H2,1-3H3/q+1
InChIKeyXAZHJDUQMYELJQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.09
Rot. Bonds5

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

3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione (PubChem CID 71627811) has the molecular formula C13H19N4O3+ and a molecular weight of 279.32 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
PubChem CID71627811
Molecular FormulaC13H19N4O3+
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC Name3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H19N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10H,4-7H2,1-3H3/q+1
InChIKeyXAZHJDUQMYELJQ-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 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73415422
3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
CID 78180894
3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 85456734
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78187034
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 73447058
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 130267117

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione (CID 71627811) is 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione is CC(=O)CCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is XAZHJDUQMYELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8,10H,4-7H2,1-3H3/q+1.
What are the key properties of 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
3,7-dimethyl-1-(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 3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 71627811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).