3-hexyl-7H-purin-6-one

C11H16N4O — CID 10176831

IUPAC3-hexyl-7H-purin-6-one
SMILESCCCCCCn1cnc(=O)c2[nH]cnc21
InChIInChI=1S/C11H16N4O/c1-2-3-4-5-6-15-8-14-11(16)9-10(15)13-7-12-9/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyDEADCVBFKSEEEA-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.70
Rot. Bonds5

About 3-hexyl-7H-purin-6-one

3-hexyl-7H-purin-6-one (PubChem CID 10176831) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 3-hexyl-7H-purin-6-one.

Molecular Properties

Compound Name3-hexyl-7H-purin-6-one
PubChem CID10176831
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name3-hexyl-7H-purin-6-one
SMILESCCCCCCn1cnc(=O)c2[nH]cnc21
InChIInChI=1S/C11H16N4O/c1-2-3-4-5-6-15-8-14-11(16)9-10(15)13-7-12-9/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyDEADCVBFKSEEEA-UHFFFAOYSA-N
XLogP1.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-7H-purin-6-one?
The IUPAC name of 3-hexyl-7H-purin-6-one (CID 10176831) is 3-hexyl-7H-purin-6-one.
What is the SMILES notation for 3-hexyl-7H-purin-6-one?
The canonical SMILES for 3-hexyl-7H-purin-6-one is CCCCCCn1cnc(=O)c2[nH]cnc21.
What is the InChIKey of 3-hexyl-7H-purin-6-one?
The InChIKey is DEADCVBFKSEEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-3-4-5-6-15-8-14-11(16)9-10(15)13-7-12-9/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-hexyl-7H-purin-6-one?
3-hexyl-7H-purin-6-one has a molecular weight of 220.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-7H-purin-6-one is sourced from PubChem (CID 10176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).