6-(3-phenylpropylsulfanyl)-7H-purine

C14H14N4S — CID 135397811

IUPAC6-(3-phenylpropylsulfanyl)-7H-purine
SMILESc1ccc(CCCSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H14N4S/c1-2-5-11(6-3-1)7-4-8-19-14-12-13(16-9-15-12)17-10-18-14/h1-3,5-6,9-10H,4,7-8H2,(H,15,16,17,18)
InChIKeyHSQATAOBYBSXFM-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.08
Rot. Bonds5

About 6-(3-phenylpropylsulfanyl)-7H-purine

6-(3-phenylpropylsulfanyl)-7H-purine (PubChem CID 135397811) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 6-(3-phenylpropylsulfanyl)-7H-purine.

Molecular Properties

Compound Name6-(3-phenylpropylsulfanyl)-7H-purine
PubChem CID135397811
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name6-(3-phenylpropylsulfanyl)-7H-purine
SMILESc1ccc(CCCSc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H14N4S/c1-2-5-11(6-3-1)7-4-8-19-14-12-13(16-9-15-12)17-10-18-14/h1-3,5-6,9-10H,4,7-8H2,(H,15,16,17,18)
InChIKeyHSQATAOBYBSXFM-UHFFFAOYSA-N
XLogP3.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.08
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 6-(3-phenylpropylsulfanyl)-7H-purine?
The IUPAC name of 6-(3-phenylpropylsulfanyl)-7H-purine (CID 135397811) is 6-(3-phenylpropylsulfanyl)-7H-purine.
What is the SMILES notation for 6-(3-phenylpropylsulfanyl)-7H-purine?
The canonical SMILES for 6-(3-phenylpropylsulfanyl)-7H-purine is c1ccc(CCCSc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 6-(3-phenylpropylsulfanyl)-7H-purine?
The InChIKey is HSQATAOBYBSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-5-11(6-3-1)7-4-8-19-14-12-13(16-9-15-12)17-10-18-14/h1-3,5-6,9-10H,4,7-8H2,(H,15,16,17,18).
What are the key properties of 6-(3-phenylpropylsulfanyl)-7H-purine?
6-(3-phenylpropylsulfanyl)-7H-purine has a molecular weight of 270.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylpropylsulfanyl)-7H-purine is sourced from PubChem (CID 135397811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).