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N-(4-fluorophenyl)-2-[7-(2-methylpropyl)-2,,6-dioxo-3-(phenylmethyl)-

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摘 要: N-(4-fluorophenyl)-2-[7-(2-methylpropyl)-2,,6-dioxo-3-(phenylmethyl)-9H-purin-7-ium-1-yl]acetamide,Canonical SMILES: CC(C)C[N+]1=CNC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)NC4=CC=C(C=C4)F,InChI: InChI=1/C24H24FN5O3/c1-16(2)12-28-15-26-22-21(28)23(32)30
[Synonyms]

[Structure]
 N-(4-fluorophenyl)-2-[7-(2-methylpropyl)-2,,6-dioxo-3-(phenylmethyl)-

[ Properties Computed from Structure]
Molecular Weight450.485403 [g/mol]
Molecular FormulaC24H25FN5O3+
XLogP5.642
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count6
Exact Mass450.194143
MonoIsotopic Mass450.194143
Topological Polar Surface Area89.4
Heavy Atom Count33
Formal Charge1
Complexity721
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: N-(4-fluorophenyl)-2-[7-(2-methylpropyl)-2,
6-dioxo-3-(phenylmethyl)-9H-purin-7-ium-1-yl]acetamide
Canonical SMILES: CC(C)C[N+]1=CNC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)NC4=CC=C(C=C4)F
InChI: InChI=1/C24H24FN5O3/c1-16(2)12-28-15-26-22-21(28)23(32)30(14-20(31)27-
19-10-8-18(25)9-11-19)24(33)29(22)13-17-6-4-3-5-7-17/h3-11,15-16H,
12-14H2,1-2H3,(H,27,31)/p+1/fC24H25FN5O3/h26-27H/q+1

 
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