6-(naphthalen-1-ylmethylsulfanyl)-7H-purine

C16H12N4S — CID 720937

IUPAC6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
SMILESc1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1
InChIInChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)
InChIKeyBGMSTNYJYPSLHN-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.80
Rot. Bonds3

About 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine

6-(naphthalen-1-ylmethylsulfanyl)-7H-purine (PubChem CID 720937) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine.

Molecular Properties

Compound Name6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
PubChem CID720937
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name6-(naphthalen-1-ylmethylsulfanyl)-7H-purine
SMILESc1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1
InChIInChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20)
InChIKeyBGMSTNYJYPSLHN-UHFFFAOYSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-((Phenylmethyl)thio)-9H-purine
CID 93558
Purine, 6-((o-chlorobenzyl)thio)-
CID 95066
6-Benzylthioguanine
CID 74644
Purine, 6-(m-fluorobenzylthio)-
CID 95109
Purine, 6-((m-chlorobenzyl)thio)-
CID 96074
Purine, 6-((p-fluorobenzyl)thio)-
CID 95108
6-phenethylsulfanyl-7H-purin-2-amine
CID 943044
Mls002608088
CID 236186
6-(Phenylthio)-9H-purine
CID 95065
6-[(naphthalen-1-ylmethyl)sulfanyl]-9H-purin-2-amine
CID 941178
8-benzylsulfanyl-7H-purin-6-amine
CID 561453
N-(2-phenylethyl)-2-(9H-purin-6-ylsulfanyl)acetamide
CID 805006

Frequently Asked Questions

What is the IUPAC name of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine?
The IUPAC name of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine (CID 720937) is 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine.
What is the SMILES notation for 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine?
The canonical SMILES for 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine is c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1.
What is the InChIKey of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine?
The InChIKey is BGMSTNYJYPSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-2-7-13-11(4-1)5-3-6-12(13)8-21-16-14-15(18-9-17-14)19-10-20-16/h1-7,9-10H,8H2,(H,17,18,19,20).
What are the key properties of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine?
6-(naphthalen-1-ylmethylsulfanyl)-7H-purine has a molecular weight of 292.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(naphthalen-1-ylmethylsulfanyl)-7H-purine is sourced from PubChem (CID 720937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).