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2245255-66-5 | GSK2807 Trifluoroacetate
CAS No: 2245255-66-5 Catalog No: AG01FHIK MDL No:
Product Description
Catalog Number:
AG01FHIK
Chemical Name:
GSK2807 Trifluoroacetate
CAS Number:
2245255-66-5
Molecular Formula:
C21H33F3N8O7
Molecular Weight:
566.5313
IUPAC Name:
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C19H32N8O5.C2HF3O2/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27;3-2(4,5)1(6)7/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23);(H,6,7)/t11-,12+,14+,15+,18+;/m0./s1
InChI Key:
FZPZIBBKUWOBTJ-CPQMNCBCSA-N
SMILES:
OC(=O)C(F)(F)F.CN(CCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N)C
Properties
Complexity:
700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
566.242g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
566.539g/mol
Monoisotopic Mass:
566.242g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
226A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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