Home > Compound List > Compound details
2002-59-7 molecular structure
click picture or here to close

6-sulfanyl-9H-purin-2-ol

ChemBase ID: 67914
Molecular Formular: C5H4N4OS
Molecular Mass: 168.17646
Monoisotopic Mass: 168.01058177
SMILES and InChIs

SMILES:
n1c[nH]c2nc(nc(c12)S)O
Canonical SMILES:
Oc1nc(S)c2c(n1)[nH]cn2
InChI:
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
InChIKey:
RJOXFJDOUQJOMQ-UHFFFAOYSA-N

Cite this record

CBID:67914 http://www.chembase.cn/molecule-67914.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-sulfanyl-9H-purin-2-ol
6-sulfanyl-7H-purin-2-ol
IUPAC Traditional name
6-sulfanyl-9H-purin-2-ol
6-sulfanyl-7H-purin-2-ol
Synonyms
6-Mercapto-9H-purin-2-ol
2-HYDROXY-6-MERCAPTOPURINE
6-Thioxanthine
CAS Number
2002-59-7
MDL Number
MFCD00143509
PubChem SID
162033649
PubChem CID
1268107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.170357  H Acceptors
H Donor LogD (pH = 5.5) 0.75750494 
LogD (pH = 7.4) 0.361295  Log P 0.7663411 
Molar Refractivity 41.8356 cm3 Polarizability 15.928911 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205562 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