6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C15H16N8O — CID 135984706

IUPAC6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCCn1c(=O)n2c(-c3ccncn3)nnc2c2[nH]cnc21
InChIInChI=1S/C15H16N8O/c1-2-3-4-7-22-13-11(18-9-19-13)14-21-20-12(23(14)15(22)24)10-5-6-16-8-17-10/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)
InChIKeyYRPMGYUMTKSMFY-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.41
Rot. Bonds5

About 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135984706) has the molecular formula C15H16N8O and a molecular weight of 324.35 g/mol. Its IUPAC name is 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135984706
Molecular FormulaC15H16N8O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCCn1c(=O)n2c(-c3ccncn3)nnc2c2[nH]cnc21
InChIInChI=1S/C15H16N8O/c1-2-3-4-7-22-13-11(18-9-19-13)14-21-20-12(23(14)15(22)24)10-5-6-16-8-17-10/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)
InChIKeyYRPMGYUMTKSMFY-UHFFFAOYSA-N
XLogP1.41
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135984706) is 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCCn1c(=O)n2c(-c3ccncn3)nnc2c2[nH]cnc21.
What is the InChIKey of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is YRPMGYUMTKSMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O/c1-2-3-4-7-22-13-11(18-9-19-13)14-21-20-12(23(14)15(22)24)10-5-6-16-8-17-10/h5-6,8-9H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 324.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135984706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).