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ZINC00917064 7-[(4-fluorophenyl)methyl]-1,,3-dimethyl-8-[(2S)-3-oxobut

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摘 要:ZINC00917064 7-[(4-fluorophenyl)methyl]-1,,3-dimethyl-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione,Canonical SMILES: CC(C(=O)C)SC1=NC2=C(N1CC3=CC=C(C=C3)F)C(=O)N(C(=O)N2C)C,Isomeric SMILES: C[C@@H](C(=O)C)SC1=NC2=C(N1CC3=CC=C(C=C3)F)C(=O)N(C(=O)N
[Synonyms]
ZINC00917064
[Structure]
ZINC00917064 7-[(4-fluorophenyl)methyl]-1,,3-dimethyl-8-[(2S)-3-oxobut

[ Properties Computed from Structure]
Molecular Weight390.431863 [g/mol]
Molecular FormulaC18H19FN4O3S
XLogP1.8
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count3
Exact Mass390.116189
MonoIsotopic Mass390.116189
Topological Polar Surface Area75.5
Heavy Atom Count27
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 7-[(4-fluorophenyl)methyl]-1,
3-dimethyl-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
Canonical SMILES: CC(C(=O)C)SC1=NC2=C(N1CC3=CC=C(C=C3)F)C(=O)N(C(=O)N2C)C
Isomeric SMILES: C[C@@H](C(=O)C)SC1=NC2=C(N1CC3=CC=C(C=C3)F)C(=O)N(C(=O)N2C)C
InChI: InChI=1/C18H19FN4O3S/c1-10(24)11(2)27-17-20-15-14(16(25)22(4)18(26)21
(15)3)23(17)9-12-5-7-13(19)8-6-12/h5-8,11H,9H2,1-4H3/t11-/m0/s1

 
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