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CBMicro_042448,Oprea1_420972,ZINC00882628,BAS 02827836,BIM-0042374.P00

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摘 要:CBMicro_042448,Oprea1_420972,ZINC00882628,BAS 02827836,BIM-0042374.P001,8-(2,4-Difluoro-phenyl)-1,3-dimethyl-1H,8H-imidazo[2,1-f]purine-2,4,7-trione, 6-(2,4-difluorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,,7-trione,Canonical SMILES: CN1C2=
[Synonyms]
CBMicro_042448
Oprea1_420972
ZINC00882628
BAS 02827836
BIM-0042374.P001
8-(2,4-Difluoro-phenyl)-1,3-dimethyl-1H,8H-imidazo[2,1-f]purine-2,4,7-trione

[Structure]
CBMicro_042448,Oprea1_420972,ZINC00882628,BAS 02827836,BIM-0042374.P00

[ Properties Computed from Structure]
Molecular Weight347.276346 [g/mol]
Molecular FormulaC15H11F2N5O3
XLogP0.7
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count1
Exact Mass347.082996
MonoIsotopic Mass347.082996
Topological Polar Surface Area78.8
Heavy Atom Count25
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-(2,4-difluorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,
7-trione
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N3CC(=O)N(C3=N2)C4=C(C=C(C=C4)F)F
InChI: InChI=1/C15H11F2N5O3/c1-19-12-11(13(24)20(2)15(19)25)21-6-10(23)22(14
(21)18-12)9-4-3-7(16)5-8(9)17/h3-5H,6H2,1-2H3

 
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