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19174-29-9 | Ethanesulfonic acid, compd. with 4-[[3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]-1-oxopropyl]amino]benzenesulfonyl fluoride (1:1)
CAS No: 19174-29-9 Catalog No: AG002FGP MDL No:
Product Description
Catalog Number:
AG002FGP
Chemical Name:
Ethanesulfonic acid, compd. with 4-[[3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]-1-oxopropyl]amino]benzenesulfonyl fluoride (1:1)
CAS Number:
19174-29-9
Molecular Formula:
C22H29FN6O6S2
Molecular Weight:
556.6307
IUPAC Name:
4-[3-[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
InChI:
InChI=1S/C20H23FN6O3S.C2H6O3S/c1-20(2)26-18(22)25-19(23)27(20)15-5-3-4-13(12-15)6-11-17(28)24-14-7-9-16(10-8-14)31(21,29)30;1-2-6(3,4)5/h3-5,7-10,12H,6,11H2,1-2H3,(H,24,28)(H4,22,23,25,26);2H2,1H3,(H,3,4,5)
InChI Key:
ZWVDAAYQKAPMLQ-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)S(=O)(=O)F)CCc1cccc(c1)N1C(=NC(=NC1(C)C)N)N.CCS(=O)(=O)O
NSC Number:
113907
Properties
Complexity:
936
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
556.157g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
556.628g/mol
Monoisotopic Mass:
556.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
214A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Identification of highly potent and selective inhibitors of Toxoplasma gondii dihydrofolate reductase. | Antimicrobial agents and chemotherapy 19930901 |
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