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100859-88-9 | 1H-Pyrazolo[3,4-d]pyrimidine, 3-chloro-6-(methylthio)-
CAS No: 100859-88-9 Catalog No: AG00030X MDL No:MFCD12407811
Product Description
Catalog Number:
AG00030X
Chemical Name:
1H-Pyrazolo[3,4-d]pyrimidine, 3-chloro-6-(methylthio)-
CAS Number:
100859-88-9
Molecular Formula:
C6H5ClN4S
Molecular Weight:
200.6487
MDL Number:
MFCD12407811
IUPAC Name:
3-chloro-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
InChI:
InChI=1S/C6H5ClN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)
InChI Key:
HXUMCGPDKBIKSQ-UHFFFAOYSA-N
SMILES:
CSc1ncc2c(n1)[nH]nc2Cl
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.992g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
200.644g/mol
Monoisotopic Mass:
199.992g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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