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19769-31-4 | 9H-Purine, 6-(methylsulfinyl)-
CAS No: 19769-31-4 Catalog No: AG002AYD MDL No:
Product Description
Catalog Number:
AG002AYD
Chemical Name:
9H-Purine, 6-(methylsulfinyl)-
CAS Number:
19769-31-4
Molecular Formula:
C6H6N4OS
Molecular Weight:
182.2030
IUPAC Name:
6-methylsulfinyl-7H-purine
InChI:
InChI=1S/C6H6N4OS/c1-12(11)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChI Key:
DDCCWMSPQCHVQV-UHFFFAOYSA-N
SMILES:
CS(=O)c1ncnc2c1nc[nH]2
Properties
Complexity:
200
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:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.201g/mol
Monoisotopic Mass:
182.026g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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