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16078-73-2 | 1H-Pyrazolo[4,3-d]pyrimidine-5,7(4H,6H)-dione, 1-phenyl-6-[(phenylsulfonyl)oxy]-
CAS No: 16078-73-2 Catalog No: AG001VC4 MDL No:
Product Description
Catalog Number:
AG001VC4
Chemical Name:
1H-Pyrazolo[4,3-d]pyrimidine-5,7(4H,6H)-dione, 1-phenyl-6-[(phenylsulfonyl)oxy]-
CAS Number:
16078-73-2
Molecular Formula:
C17H12N4O5S
Molecular Weight:
384.3660
IUPAC Name:
(5,7-dioxo-1-phenyl-4H-pyrazolo[4,3-d]pyrimidin-6-yl) benzenesulfonate
InChI:
InChI=1S/C17H12N4O5S/c22-16-15-14(11-18-20(15)12-7-3-1-4-8-12)19-17(23)21(16)26-27(24,25)13-9-5-2-6-10-13/h1-11H,(H,19,23)
InChI Key:
GANIRCGXISYRSI-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2cnn(c2c(=O)n1OS(=O)(=O)c1ccccc1)c1ccccc1
NSC Number:
104151
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.053g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
384.366g/mol
Monoisotopic Mass:
384.053g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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