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3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

CAS: 1306829-95-7

Formula: C6H5BrN4S

SMILES: CSC1=NC=C2C(Br)=NNC2=N1

IUPAC: 3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

InChI: InChI=1S/C6H5BrN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)

Composition: C (29.40%), H (2.06%), Br (32.60%), N (22.86%), S (13.08%)

Molar Mass: 245.1

Atom Count: 17

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 243.94183
Formal Charge 0
FSP3 0.17
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey PBEIXBIKEFRPGU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 53.86
Topological Polar Surface Area 54.46
Polarizability 20.08
Ring Count 2
Rotatable Bond Count 1

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