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ZINC00917061,BAS 03571925,ST5272568,EU-0078732, 7-[(4-fluorophenyl)met

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摘 要:ZINC00917061,BAS 03571925,ST5272568,EU-0078732, 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,,6-dione,Canonical SMILES: CC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)F)C(=O)N(C(=O)N2C)C,InChI: InChI=1/C17H17FN4O3S/c1-10(23)9-26-16-19-14
[Synonyms]
ZINC00917061
BAS 03571925
ST5272568
EU-0078732

[Structure]
ZINC00917061,BAS 03571925,ST5272568,EU-0078732, 7-[(4-fluorophenyl)met

[ Properties Computed from Structure]
Molecular Weight376.405283 [g/mol]
Molecular FormulaC17H17FN4O3S
XLogP1.5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count3
Exact Mass376.100539
MonoIsotopic Mass376.100539
Topological Polar Surface Area75.5
Heavy Atom Count26
Formal Charge0
Complexity584
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: 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,
6-dione
Canonical SMILES: CC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)F)C(=O)N(C(=O)N2C)C
InChI: InChI=1/C17H17FN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)
22(16)8-11-4-6-12(18)7-5-11/h4-7H,8-9H2,1-3H3

 
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