9-benzyl-6-phenylsulfanylpurine

C18H14N4S — CID 11347708

IUPAC9-benzyl-6-phenylsulfanylpurine
SMILESc1ccc(Cn2cnc3c(Sc4ccccc4)ncnc32)cc1
InChIInChI=1S/C18H14N4S/c1-3-7-14(8-4-1)11-22-13-21-16-17(22)19-12-20-18(16)23-15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyADCGNZUTMCMTDC-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.03
Rot. Bonds4

About 9-benzyl-6-phenylsulfanylpurine

9-benzyl-6-phenylsulfanylpurine (PubChem CID 11347708) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 9-benzyl-6-phenylsulfanylpurine.

Molecular Properties

Compound Name9-benzyl-6-phenylsulfanylpurine
PubChem CID11347708
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name9-benzyl-6-phenylsulfanylpurine
SMILESc1ccc(Cn2cnc3c(Sc4ccccc4)ncnc32)cc1
InChIInChI=1S/C18H14N4S/c1-3-7-14(8-4-1)11-22-13-21-16-17(22)19-12-20-18(16)23-15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyADCGNZUTMCMTDC-UHFFFAOYSA-N
XLogP4.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-((Phenylmethyl)thio)-9H-purine
CID 93558
6-Benzylthioguanine
CID 74644
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
Purine, 6-(m-fluorobenzylthio)-
CID 95109
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
Purine, 6-((p-fluorobenzyl)thio)-
CID 95108
6-phenethylsulfanyl-7H-purin-2-amine
CID 943044
9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purine
CID 10237315
2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine
CID 10362983
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
Cyclohexyl-(2-phenylsulfanyl-9H-purin-6-yl)-amine
CID 11450197
4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083789

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-phenylsulfanylpurine?
The IUPAC name of 9-benzyl-6-phenylsulfanylpurine (CID 11347708) is 9-benzyl-6-phenylsulfanylpurine.
What is the SMILES notation for 9-benzyl-6-phenylsulfanylpurine?
The canonical SMILES for 9-benzyl-6-phenylsulfanylpurine is c1ccc(Cn2cnc3c(Sc4ccccc4)ncnc32)cc1.
What is the InChIKey of 9-benzyl-6-phenylsulfanylpurine?
The InChIKey is ADCGNZUTMCMTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-3-7-14(8-4-1)11-22-13-21-16-17(22)19-12-20-18(16)23-15-9-5-2-6-10-15/h1-10,12-13H,11H2.
What are the key properties of 9-benzyl-6-phenylsulfanylpurine?
9-benzyl-6-phenylsulfanylpurine has a molecular weight of 318.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-phenylsulfanylpurine is sourced from PubChem (CID 11347708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).