Home > Compound List > Compound details
1346600-71-2 molecular structure
click picture or here to close

6-{[1-(13C)methyl-4-nitro(2,4,5-13C3)-1H-imidazol-5-yl]sulfanyl}-7H-purine

ChemBase ID: 160945
Molecular Formular: C9H7N7O2S
Molecular Mass: 281.23319935
Monoisotopic Mass: 281.05161285
SMILES and InChIs

SMILES:
c1(ncnc2c1[nH]cn2)S[13c]1[13c](n[13cH]n1[13CH3])[N+](=O)[O-]
Canonical SMILES:
[13CH3]n1[13cH]n[13c]([13c]1Sc1ncnc2c1[nH]cn2)[N+](=O)[O-]
InChI:
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/i1+1,4+1,7+1,9+1
InChIKey:
LMEKQMALGUDUQG-HXRDNURUSA-N

Cite this record

CBID:160945 http://www.chembase.cn/molecule-160945.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[1-(13C)methyl-4-nitro(2,4,5-13C3)-1H-imidazol-5-yl]sulfanyl}-7H-purine
IUPAC Traditional name
6-{[3-(13C)methyl-5-nitro(2,4,5-13C3)imidazol-4-yl]sulfanyl}-7H-purine
Synonyms
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-purine-13C4
BW-57-322-13C4
NSC-39084-13C4
Azanin-13C4
Imuran-13C4
Imurek-13C4
Imurel-13C4
Zytrim-13C4
Azathioprine-13C4
CAS Number
1346600-71-2
PubChem SID
162255080
PubChem CID
71313550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A803352 external link Add to cart
PubChem 71313550 external link
Data Source Data ID Price
TRC
A803352 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.645115  H Acceptors
H Donor LogD (pH = 5.5) 1.1594115 
LogD (pH = 7.4) 1.1514583  Log P 1.173144 
Molar Refractivity 70.9462 cm3 Polarizability 25.458958 Å3
Polar Surface Area 118.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>220°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A803352 external link
Labelled Azathioprine (A803350). An immunosuppressive antimetabolite. Also active as disease modifying antirheumatic drug (DMARD).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mitrou, P.S., et al.: Arzneim.-Forsch., 29, 483, 662 (1979)
  • • Ding, T.L., et al.: Drug. Metab. Dispos., 7, 373 (1979)
  • • Chan, G.L.C., et al.: Pharmacotherapy, 7, 165 (1979)
  • • Sandborn, W.J., et al.: : Scand. J. Gastroenterol., 33, Suppl. 225, 92 (1998,)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle