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10179-91-6 | 9H-Purine, 8-(methylsulfonyl)-
CAS No: 10179-91-6 Catalog No: AG0005KV MDL No:
Product Description
Catalog Number:
AG0005KV
Chemical Name:
9H-Purine, 8-(methylsulfonyl)-
CAS Number:
10179-91-6
Molecular Formula:
C6H6N4O2S
Molecular Weight:
198.2024
IUPAC Name:
8-methylsulfonyl-7H-purine
InChI:
InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)
InChI Key:
JVDLELCXTCJCSN-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)c1nc2c([nH]1)ncnc2
NSC Number:
46317
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.021g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.2g/mol
Monoisotopic Mass:
198.021g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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