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18903-21-4 | Thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, 6-[(phenylsulfonyl)oxy]-
CAS No: 18903-21-4 Catalog No: AG002HQL MDL No:
Product Description
Catalog Number:
AG002HQL
Chemical Name:
Thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, 6-[(phenylsulfonyl)oxy]-
CAS Number:
18903-21-4
Molecular Formula:
C11H7N3O5S2
Molecular Weight:
325.3204
IUPAC Name:
(5,7-dioxo-4H-[1,3]thiazolo[4,5-d]pyrimidin-6-yl) benzenesulfonate
InChI:
InChI=1S/C11H7N3O5S2/c15-10-8-9(12-6-20-8)13-11(16)14(10)19-21(17,18)7-4-2-1-3-5-7/h1-6H,(H,13,16)
InChI Key:
LISDKJSCDWBFNC-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2ncsc2c(=O)n1OS(=O)(=O)c1ccccc1
NSC Number:
116566
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.983g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
325.313g/mol
Monoisotopic Mass:
324.983g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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