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6-{[1-(13C)methyl-4-nitro(2,4,5-13C3)-1H-imidazol-5-yl]sulfanyl}-7H-purine
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ChemBase ID:
160945
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Molecular Formular:
C9H7N7O2S
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Molecular Mass:
281.23319935
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Monoisotopic Mass:
281.05161285
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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
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Cite this record
CBID:160945 http://www.chembase.cn/molecule-160945.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{[1-(13C)methyl-4-nitro(2,4,5-13C3)-1H-imidazol-5-yl]sulfanyl}-7H-purine
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IUPAC Traditional name
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6-{[3-(13C)methyl-5-nitro(2,4,5-13C3)imidazol-4-yl]sulfanyl}-7H-purine
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Synonyms
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6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-purine-13C4
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BW-57-322-13C4
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NSC-39084-13C4
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Azanin-13C4
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Imuran-13C4
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Imurek-13C4
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Imurel-13C4
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Zytrim-13C4
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Azathioprine-13C4
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.645115
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.1594115
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LogD (pH = 7.4)
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1.1514583
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Log P
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1.173144
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Molar Refractivity
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70.9462 cm3
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Polarizability
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25.458958 Å3
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Polar Surface Area
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118.1 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A803352
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Labelled Azathioprine (A803350). An immunosuppressive antimetabolite. Also active as disease modifying antirheumatic drug (DMARD). |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google 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,)
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PATENTS
PATENTS
PubChem Patent
Google Patent