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89581-80-6 | 2-Chloro-8-(methylthio);-7H-purine
CAS No: 89581-80-6 Catalog No: AG003Z4C MDL No:MFCD11518941
Product Description
Catalog Number:
AG003Z4C
Chemical Name:
2-Chloro-8-(methylthio);-7H-purine
CAS Number:
89581-80-6
Molecular Formula:
C6H5ClN4S
Molecular Weight:
200.6487
MDL Number:
MFCD11518941
IUPAC Name:
2-chloro-8-methylsulfanyl-7H-purine
InChI:
InChI=1S/C6H5ClN4S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H,8,9,10,11)
InChI Key:
PAODHCXGZRFCRJ-UHFFFAOYSA-N
SMILES:
CSc1nc2c([nH]1)cnc(n2)Cl
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:
1.9
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