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923784-01-4 | 6-Mercapto-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS No: 923784-01-4 Catalog No: AG01FMR6 MDL No:MFCD08264979
Product Description
Catalog Number:
AG01FMR6
Chemical Name:
6-Mercapto-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number:
923784-01-4
Molecular Formula:
C12H10N4OS
Molecular Weight:
258.2990
MDL Number:
MFCD08264979
IUPAC Name:
1-(4-methylphenyl)-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-4-one
InChI:
InChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-10-9(6-13-16)11(17)15-12(18)14-10/h2-6H,1H3,(H2,14,15,17,18)
InChI Key:
BFSJISFAUZLHRR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1ncc2c1nc(S)[nH]c2=O
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.058g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.299g/mol
Monoisotopic Mass:
258.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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