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

C25H31N5O4 — CID 122424012

IUPAC6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4[nH]ccc34)nc21
InChIInChI=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
InChIKeyATPOUOURVYPLOY-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.91
Rot. Bonds10

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 Name6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
PubChem CID122424012
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name6-(5-hydroxypentyl)-7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)pteridine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3cccc4[nH]ccc34)nc21
InChIInChI=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
InChIKeyATPOUOURVYPLOY-UHFFFAOYSA-N
XLogP2.91
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).