6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione

C₂₅H₃₁N₅O₄ — CID 122424012

About 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione

6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione (PubChem CID 122424012) has the molecular formula C₂₅H₃₁N₅O₄ and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione.

Molecular Properties

• Compound Name: 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
• PubChem CID: 122424012
• Molecular Formula: C₂₅H₃₁N₅O₄
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4[nH]ccc34)nc21
• InChI: InChI=1S/C25H31N5O4/c1-16(2)14-30-23-22(24(32)29(3)25(30)33)27-19(8-5-4-6-13-31)20(28-23)15-34-21-10-7-9-18-17(21)11-12-26-18/h7,9-12,16,26,31H,4-6,8,13-15H2,1-3H3
• InChIKey: ATPOUOURVYPLOY-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?

The IUPAC name of 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione (CID 122424012) is 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione.

What is the SMILES notation for 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?

The canonical SMILES for 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4[nH]ccc34)nc21.

What is the InChIKey of 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?

The InChIKey is ATPOUOURVYPLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-16(2)14-30-23-22(24(32)29(3)25(30)33)27-19(8-5-4-6-13-31)20(28-23)15-34-21-10-7-9-18-17(21)11-12-26-18/h7,9-12,16,26,31H,4-6,8,13-15H2,1-3H3.

What are the key properties of 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione?

6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione has a molecular weight of 465.55 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione is sourced from PubChem (CID 122424012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122424012 — identifiers, structure, computed properties (public domain)

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