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18903-25-8 | Thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, 2-methyl-6-[(phenylsulfonyl)oxy]-
CAS No: 18903-25-8 Catalog No: AG002HQJ MDL No:
Product Description
Catalog Number:
AG002HQJ
Chemical Name:
Thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, 2-methyl-6-[(phenylsulfonyl)oxy]-
CAS Number:
18903-25-8
Molecular Formula:
C12H9N3O5S2
Molecular Weight:
339.3470
IUPAC Name:
(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[4,5-d]pyrimidin-6-yl) benzenesulfonate
InChI:
InChI=1S/C12H9N3O5S2/c1-7-13-10-9(21-7)11(16)15(12(17)14-10)20-22(18,19)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,17)
InChI Key:
CIARDSLDNCFBMB-UHFFFAOYSA-N
SMILES:
Cc1nc2c(s1)c(=O)n(c(=O)[nH]2)OS(=O)(=O)c1ccccc1
NSC Number:
116564
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.998g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
339.34g/mol
Monoisotopic Mass:
338.998g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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