6-(2-hexyldecoxy)-8,9-dihydro-7H-purine

C21H38N4O — CID 91190236

IUPAC6-(2-hexyldecoxy)-8,9-dihydro-7H-purine
SMILESCCCCCCCCC(CCCCCC)COc1ncnc2c1NCN2
InChIInChI=1S/C21H38N4O/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)15-26-21-19-20(23-16-22-19)24-17-25-21/h17-18,22H,3-16H2,1-2H3,(H,23,24,25)
InChIKeyCLWUAWAMTIUFEK-UHFFFAOYSA-N
MW362.56 g/mol
LogP5.99
Rot. Bonds15

About 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine

6-(2-hexyldecoxy)-8,9-dihydro-7H-purine (PubChem CID 91190236) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine.

Molecular Properties

Compound Name6-(2-hexyldecoxy)-8,9-dihydro-7H-purine
PubChem CID91190236
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name6-(2-hexyldecoxy)-8,9-dihydro-7H-purine
SMILESCCCCCCCCC(CCCCCC)COc1ncnc2c1NCN2
InChIInChI=1S/C21H38N4O/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)15-26-21-19-20(23-16-22-19)24-17-25-21/h17-18,22H,3-16H2,1-2H3,(H,23,24,25)
InChIKeyCLWUAWAMTIUFEK-UHFFFAOYSA-N
XLogP5.99
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hexyldecoxy)-8,9-dihydro-7H-purine?
The IUPAC name of 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine (CID 91190236) is 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine.
What is the SMILES notation for 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine?
The canonical SMILES for 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine is CCCCCCCCC(CCCCCC)COc1ncnc2c1NCN2.
What is the InChIKey of 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine?
The InChIKey is CLWUAWAMTIUFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)15-26-21-19-20(23-16-22-19)24-17-25-21/h17-18,22H,3-16H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine?
6-(2-hexyldecoxy)-8,9-dihydro-7H-purine has a molecular weight of 362.56 g/mol, XLogP of 5.99, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hexyldecoxy)-8,9-dihydro-7H-purine is sourced from PubChem (CID 91190236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).