3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid

C26H37N5O10 — CID 24812746

About 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid (PubChem CID 24812746) has the molecular formula C26H37N5O10 and a molecular weight of 579.61 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid
• PubChem CID: 24812746
• Molecular Formula: C26H37N5O10
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.25
• IUPAC Name: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid
• SMILES: CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCOCCOCCO.O=C(O)c1cncc(C(=O)O)c1
• InChI: InChI=1S/C13H18N4O3.C7H5NO4.C6H14O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;9-6(10)4-1-5(7(11)12)3-8-2-4;1-2-8-5-6-9-4-3-7/h8H,4-7H2,1-3H3;1-3H,(H,9,10)(H,11,12);7H,2-6H2,1H3
• InChIKey: WYJMXTUTHPMQFV-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 205.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid?

The IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid (CID 24812746) is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid is CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCOCCOCCO.O=C(O)c1cncc(C(=O)O)c1.

What is the InChIKey of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid?

The InChIKey is WYJMXTUTHPMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.C7H5NO4.C6H14O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;9-6(10)4-1-5(7(11)12)3-8-2-4;1-2-8-5-6-9-4-3-7/h8H,4-7H2,1-3H3;1-3H,(H,9,10)(H,11,12);7H,2-6H2,1H3.

What are the key properties of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid?

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid has a molecular weight of 579.61 g/mol, XLogP of 0.70, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 24812746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).