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82859-58-3 | 1H-Pyrazolo[3,4-d]pyrimidine-3-carbonitrile, 4,5-dihydro-4-thioxo-
CAS No: 82859-58-3 Catalog No: AG004SCG MDL No:
Product Description
Catalog Number:
AG004SCG
Chemical Name:
1H-Pyrazolo[3,4-d]pyrimidine-3-carbonitrile, 4,5-dihydro-4-thioxo-
CAS Number:
82859-58-3
Molecular Formula:
C6H3N5S
Molecular Weight:
177.1865
IUPAC Name:
4-sulfanylidene-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
InChI:
InChI=1S/C6H3N5S/c7-1-3-4-5(11-10-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12)
InChI Key:
SLXMIYLXTKVGON-UHFFFAOYSA-N
SMILES:
N#Cc1n[nH]c2c1c(=S)[nH]cn2
Properties
Complexity:
290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.011g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
177.185g/mol
Monoisotopic Mass:
177.011g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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