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1198-47-6 molecular structure
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6-(methylsulfanyl)-9H-purin-2-amine

ChemBase ID: 133537
Molecular Formular: C6H7N5S
Molecular Mass: 181.21828
Monoisotopic Mass: 181.04221625
SMILES and InChIs

SMILES:
CSc1c2c([nH]cn2)nc(n1)N
Canonical SMILES:
CSc1nc(N)nc2c1nc[nH]2
InChI:
InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
InChIKey:
YEGKYFQLKYGHAR-UHFFFAOYSA-N

Cite this record

CBID:133537 http://www.chembase.cn/molecule-133537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(methylsulfanyl)-9H-purin-2-amine
6-(methylsulfanyl)-7H-purin-2-amine
IUPAC Traditional name
6-(methylsulfanyl)-9H-purin-2-amine
6-(methylsulfanyl)-7H-purin-2-amine
Synonyms
2-Amino-6-methylthiopurine
2-Amino-6-methylmercaptopurine
6-(Methylthio)-1H-purin-2-amine
2-Amino-6-methylmercaptopurine
NSC 29420
S-Methyl-6-thioguanine
S6-Methyl-6-thioguanine
6-Methylthioguanine
CAS Number
1198-47-6
EC Number
214-833-4
MDL Number
MFCD00044701
PubChem SID
162227814
24891471
PubChem CID
70976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.575983  H Acceptors
H Donor LogD (pH = 5.5) 0.7333762 
LogD (pH = 7.4) 0.733271  Log P 0.7335329 
Molar Refractivity 50.9244 cm3 Polarizability 18.26473 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A9546 external link
Application
2-Amino-6-methylmercaptopurine is a 2-amino-6-alkyldithiopurine that has been used with other 6-position carbon analogues to study brain specific diazepam binding.
Toronto Research Chemicals - M330720 external link
A metabolite of 2’-Deoxy-6-thio Guanosine (D281650) and 6-Thioguanine. An effective immunosuppressant and anticancer agent, however chronic exposure can be mutagenic in human cells as long-term use of thiopurines was found to be associated with a signific

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Loo, T.L. et al.: Cancer Chemother. Pharmacol., 6, 131 (1981)
  • • Yuan, B. et al.: ACS Chem. Biol., 5, 1021 (1981)
  • • Kroplin, T. et al.: Adv. Exp. Med. Biol., 431, 741 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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