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100047-41-4 | 6H-Pyrazolo[3,4-d]pyrimidin-6-one, 1,5-dihydro-4-(methylthio)-
CAS No: 100047-41-4 Catalog No: AG0000NK MDL No:
Product Description
Catalog Number:
AG0000NK
Chemical Name:
6H-Pyrazolo[3,4-d]pyrimidin-6-one, 1,5-dihydro-4-(methylthio)-
CAS Number:
100047-41-4
Molecular Formula:
C6H6N4OS
Molecular Weight:
182.2030
IUPAC Name:
4-methylsulfanyl-1,7-dihydropyrazolo[3,4-d]pyrimidin-6-one
InChI:
InChI=1S/C6H6N4OS/c1-12-5-3-2-7-10-4(3)8-6(11)9-5/h2H,1H3,(H2,7,8,9,10,11)
InChI Key:
KCPACWMYSQDQHA-UHFFFAOYSA-N
SMILES:
CSc1[nH]c(=O)nc2c1cn[nH]2
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.026g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
182.201g/mol
Monoisotopic Mass:
182.026g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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