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446-86-6 molecular structure
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6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine

ChemBase ID: 798282
Molecular Formular: C9H7N7O2S
Molecular Mass: 277.26258
Monoisotopic Mass: 277.0381935
SMILES and InChIs

SMILES:
c1nc2c([nH]cnc2n1)Sc1n(cnc1[N+](=O)[O-])C
Canonical SMILES:
Cn1cnc(c1Sc1[nH]cnc2c1ncn2)[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)
InChIKey:
LMEKQMALGUDUQG-UHFFFAOYSA-N

Cite this record

CBID:798282 http://www.chembase.cn/molecule-798282.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]-1H-purine
IUPAC Traditional name
6-[(3-methyl-5-nitroimidazol-4-yl)sulfanyl]-1H-purine
Synonyms
6-((1-methyl-4-nitro-1h-imidazol-5-yl)thio)-1h-purine
CAS Number
446-86-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10790 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10790 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 68.6323 cm3 Polarizability 25.457264 Å3
Polar Surface Area 115.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.8215714 
H Acceptors H Donor
LogD (pH = 5.5) 0.43527767  LogD (pH = 7.4) 0.042398937 
Log P 1.0244266 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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