6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine

C14H14N4O2S — CID 655881

IUPAC6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine
SMILESCOc1ccccc1OCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C14H14N4O2S/c1-19-10-4-2-3-5-11(10)20-6-7-21-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18)
InChIKeyRECFDWBJJSFKPI-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.53
Rot. Bonds6

About 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine

6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine (PubChem CID 655881) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine
PubChem CID655881
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine
SMILESCOc1ccccc1OCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C14H14N4O2S/c1-19-10-4-2-3-5-11(10)20-6-7-21-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18)
InChIKeyRECFDWBJJSFKPI-UHFFFAOYSA-N
XLogP2.53
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine?
The IUPAC name of 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine (CID 655881) is 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine?
The canonical SMILES for 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine is COc1ccccc1OCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine?
The InChIKey is RECFDWBJJSFKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-19-10-4-2-3-5-11(10)20-6-7-21-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18).
What are the key properties of 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine?
6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine has a molecular weight of 302.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxyphenoxy)ethylsulfanyl]-7H-purine is sourced from PubChem (CID 655881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).