Home > Compound List > Compound details
5069-82-9 molecular structure
click picture or here to close

6-(butylsulfanyl)-7H-purine

ChemBase ID: 109482
Molecular Formular: C9H12N4S
Molecular Mass: 208.28338
Monoisotopic Mass: 208.0782674
SMILES and InChIs

SMILES:
CCCCSc1ncnc2c1[nH]cn2
Canonical SMILES:
CCCCSc1ncnc2c1[nH]cn2
InChI:
InChI=1S/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
InChIKey:
VSDRAVPZXXXJDG-UHFFFAOYSA-N

Cite this record

CBID:109482 http://www.chembase.cn/molecule-109482.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(butylsulfanyl)-7H-purine
IUPAC Traditional name
purine, 6-(butylthio)-
Synonyms
6-N-BUTYLMERCAPTOPURINE
CAS Number
5069-82-9
PubChem SID
162089309
PubChem CID
78755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05211221 external link Add to cart Please log in.
Data Source Data ID
PubChem 78755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.961463  H Acceptors
H Donor LogD (pH = 5.5) 2.0273566 
LogD (pH = 7.4) 2.0921943  Log P 2.1037939 
Molar Refractivity 60.200798 cm3 Polarizability 22.639198 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211221 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle