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5581-52-2 molecular structure
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6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purin-2-amine

ChemBase ID: 178506
Molecular Formular: C9H8N8O2S
Molecular Mass: 292.27722
Monoisotopic Mass: 292.04909254
SMILES and InChIs

SMILES:
c12c(nc(nc1Sc1n(cnc1[N+](=O)[O-])C)N)nc[nH]2
Canonical SMILES:
Nc1nc(Sc2n(C)cnc2[N+](=O)[O-])c2c(n1)nc[nH]2
InChI:
InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
InChIKey:
YFTWHEBLORWGNI-UHFFFAOYSA-N

Cite this record

CBID:178506 http://www.chembase.cn/molecule-178506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purin-2-amine
IUPAC Traditional name
6-[(3-methyl-5-nitroimidazol-4-yl)sulfanyl]-7H-purin-2-amine
Synonyms
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purin-2-amine
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-purin-2-amine
2-Amino-6-[(1-methyl-4-nitroimidazol-5-yl)thio]purine
Aminoazathioprin
BW 57-323
Guaneran
ITG
NSC 38887
Tiamiprin
Tiamiprine
Thiamiprine
CAS Number
5581-52-2
PubChem SID
164234416
PubChem CID
3379405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T344120 external link Add to cart
PubChem 3379405 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 3379405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.249925  H Acceptors
H Donor LogD (pH = 5.5) 1.0228571 
LogD (pH = 7.4) 1.0224516  Log P 1.023004 
Molar Refractivity 75.5926 cm3 Polarizability 26.620897 Å3
Polar Surface Area 144.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T344120 external link
An immunosuppressant. Antiarthritic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chalmers, A.H. et al.: Biochem. Pharmacol., 21, 2662 (1972)
  • • Krenitsky, T.A. et al.: J. Med. Chem., 32, 1471 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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