3-hexyl-7,9-dihydropurine-2,6,8-trione

C11H16N4O3 — CID 10399945

IUPAC3-hexyl-7,9-dihydropurine-2,6,8-trione
SMILESCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C11H16N4O3/c1-2-3-4-5-6-15-8-7(12-10(17)13-8)9(16)14-11(15)18/h2-6H2,1H3,(H2,12,13,17)(H,14,16,18)
InChIKeyFTICHEOMXFPIIN-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.29
Rot. Bonds5

About 3-hexyl-7,9-dihydropurine-2,6,8-trione

3-hexyl-7,9-dihydropurine-2,6,8-trione (PubChem CID 10399945) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-hexyl-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name3-hexyl-7,9-dihydropurine-2,6,8-trione
PubChem CID10399945
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-hexyl-7,9-dihydropurine-2,6,8-trione
SMILESCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C11H16N4O3/c1-2-3-4-5-6-15-8-7(12-10(17)13-8)9(16)14-11(15)18/h2-6H2,1H3,(H2,12,13,17)(H,14,16,18)
InChIKeyFTICHEOMXFPIIN-UHFFFAOYSA-N
XLogP0.29
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-hexyl-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 3-hexyl-7,9-dihydropurine-2,6,8-trione (CID 10399945) is 3-hexyl-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 3-hexyl-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 3-hexyl-7,9-dihydropurine-2,6,8-trione is CCCCCCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21.
What is the InChIKey of 3-hexyl-7,9-dihydropurine-2,6,8-trione?
The InChIKey is FTICHEOMXFPIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-3-4-5-6-15-8-7(12-10(17)13-8)9(16)14-11(15)18/h2-6H2,1H3,(H2,12,13,17)(H,14,16,18).
What are the key properties of 3-hexyl-7,9-dihydropurine-2,6,8-trione?
3-hexyl-7,9-dihydropurine-2,6,8-trione has a molecular weight of 252.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 10399945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).