6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine

C13H9F3N4S — CID 50755079

IUPAC6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine
SMILESFC(F)(F)c1cccc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)9-3-1-2-8(4-9)5-21-12-10-11(18-6-17-10)19-7-20-12/h1-4,6-7H,5H2,(H,17,18,19,20)
InChIKeyGTVGINQLSNFIIQ-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.66
Rot. Bonds3

About 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine

6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine (PubChem CID 50755079) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine
PubChem CID50755079
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine
SMILESFC(F)(F)c1cccc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H9F3N4S/c14-13(15,16)9-3-1-2-8(4-9)5-21-12-10-11(18-6-17-10)19-7-20-12/h1-4,6-7H,5H2,(H,17,18,19,20)
InChIKeyGTVGINQLSNFIIQ-UHFFFAOYSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine?
The IUPAC name of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine (CID 50755079) is 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine?
The canonical SMILES for 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine is FC(F)(F)c1cccc(CSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine?
The InChIKey is GTVGINQLSNFIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c14-13(15,16)9-3-1-2-8(4-9)5-21-12-10-11(18-6-17-10)19-7-20-12/h1-4,6-7H,5H2,(H,17,18,19,20).
What are the key properties of 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine?
6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine has a molecular weight of 310.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-7H-purine is sourced from PubChem (CID 50755079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).