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16075-64-2 | 1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 1-phenyl-5-[(phenylsulfonyl)oxy]-
CAS No: 16075-64-2 Catalog No: AG001VAC MDL No:
Product Description
Catalog Number:
AG001VAC
Chemical Name:
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 1-phenyl-5-[(phenylsulfonyl)oxy]-
CAS Number:
16075-64-2
Molecular Formula:
C17H12N4O5S
Molecular Weight:
384.3660
IUPAC Name:
(4,6-dioxo-1-phenyl-7H-pyrazolo[3,4-d]pyrimidin-5-yl) benzenesulfonate
InChI:
InChI=1S/C17H12N4O5S/c22-16-14-11-18-20(12-7-3-1-4-8-12)15(14)19-17(23)21(16)26-27(24,25)13-9-5-2-6-10-13/h1-11H,(H,19,23)
InChI Key:
JWXLQZLYYWBJAE-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2n(ncc2c(=O)n1OS(=O)(=O)c1ccccc1)c1ccccc1
NSC Number:
104152
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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