9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine

C18H13FN4S — CID 11175093

IUPAC9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine
SMILESFc1ccc(Cn2cnc3c(Sc4ccccc4)ncnc32)cc1
InChIInChI=1S/C18H13FN4S/c19-14-8-6-13(7-9-14)10-23-12-22-16-17(23)20-11-21-18(16)24-15-4-2-1-3-5-15/h1-9,11-12H,10H2
InChIKeyIHJWHIRJWNFCOO-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.16
Rot. Bonds4

About 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine

9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine (PubChem CID 11175093) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine
PubChem CID11175093
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine
SMILESFc1ccc(Cn2cnc3c(Sc4ccccc4)ncnc32)cc1
InChIInChI=1S/C18H13FN4S/c19-14-8-6-13(7-9-14)10-23-12-22-16-17(23)20-11-21-18(16)24-15-4-2-1-3-5-15/h1-9,11-12H,10H2
InChIKeyIHJWHIRJWNFCOO-UHFFFAOYSA-N
XLogP4.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine (CID 11175093) is 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine is Fc1ccc(Cn2cnc3c(Sc4ccccc4)ncnc32)cc1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine?
The InChIKey is IHJWHIRJWNFCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4S/c19-14-8-6-13(7-9-14)10-23-12-22-16-17(23)20-11-21-18(16)24-15-4-2-1-3-5-15/h1-9,11-12H,10H2.
What are the key properties of 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine?
9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine has a molecular weight of 336.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-6-phenylsulfanylpurine is sourced from PubChem (CID 11175093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).