9-benzyl-6-(4-fluorophenyl)sulfanylpurine

C18H13FN4S — CID 11336624

IUPAC9-benzyl-6-(4-fluorophenyl)sulfanylpurine
SMILESFc1ccc(Sc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C18H13FN4S/c19-14-6-8-15(9-7-14)24-18-16-17(20-11-21-18)23(12-22-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKeyMYVLGUBXADPZJM-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.16
Rot. Bonds4

About 9-benzyl-6-(4-fluorophenyl)sulfanylpurine

9-benzyl-6-(4-fluorophenyl)sulfanylpurine (PubChem CID 11336624) has the molecular formula C18H13FN4S and a molecular weight of 336.40 g/mol. Its IUPAC name is 9-benzyl-6-(4-fluorophenyl)sulfanylpurine.

Molecular Properties

Compound Name9-benzyl-6-(4-fluorophenyl)sulfanylpurine
PubChem CID11336624
Molecular FormulaC18H13FN4S
Molecular Weight336.40 g/mol
Exact Mass336.08
IUPAC Name9-benzyl-6-(4-fluorophenyl)sulfanylpurine
SMILESFc1ccc(Sc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C18H13FN4S/c19-14-6-8-15(9-7-14)24-18-16-17(20-11-21-18)23(12-22-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKeyMYVLGUBXADPZJM-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

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(4-fluorophenyl)sulfanylpurine?
The IUPAC name of 9-benzyl-6-(4-fluorophenyl)sulfanylpurine (CID 11336624) is 9-benzyl-6-(4-fluorophenyl)sulfanylpurine.
What is the SMILES notation for 9-benzyl-6-(4-fluorophenyl)sulfanylpurine?
The canonical SMILES for 9-benzyl-6-(4-fluorophenyl)sulfanylpurine is Fc1ccc(Sc2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-6-(4-fluorophenyl)sulfanylpurine?
The InChIKey is MYVLGUBXADPZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4S/c19-14-6-8-15(9-7-14)24-18-16-17(20-11-21-18)23(12-22-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2.
What are the key properties of 9-benzyl-6-(4-fluorophenyl)sulfanylpurine?
9-benzyl-6-(4-fluorophenyl)sulfanylpurine 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-benzyl-6-(4-fluorophenyl)sulfanylpurine is sourced from PubChem (CID 11336624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).