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1306829-97-9 | 1H-Pyrazolo[3,4-d]pyrimidine, 6-(methylthio)-3-phenyl-
CAS No: 1306829-97-9 Catalog No: AG000UT4 MDL No:
Product Description
Catalog Number:
AG000UT4
Chemical Name:
1H-Pyrazolo[3,4-d]pyrimidine, 6-(methylthio)-3-phenyl-
CAS Number:
1306829-97-9
Molecular Formula:
C12H10N4S
Molecular Weight:
242.2996
IUPAC Name:
6-methylsulfanyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidine
InChI:
InChI=1S/C12H10N4S/c1-17-12-13-7-9-10(15-16-11(9)14-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15,16)
InChI Key:
DKBGFFFLWJZOMM-UHFFFAOYSA-N
SMILES:
CSc1ncc2c(n1)[nH]nc2c1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.063g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.3g/mol
Monoisotopic Mass:
242.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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