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N-(3,4-dimethoxyphenyl)-2-[7-(2-methylpropyl)-2,,6-dioxo-3-(phenylmet

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摘 要: N-(3,4-dimethoxyphenyl)-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)OC)OC,InChI: InChI=1/C26H29N5O5/c1-17(2)13-29-16-27-24-23(29
[Synonyms]

[Structure]
 N-(3,4-dimethoxyphenyl)-2-[7-(2-methylpropyl)-2,,6-dioxo-3-(phenylmet

[ Properties Computed from Structure]
Molecular Weight492.5469 [g/mol]
Molecular FormulaC26H30N5O5+
XLogP5.466
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count6
Exact Mass492.224694
MonoIsotopic Mass492.224694
Topological Polar Surface Area108
Heavy Atom Count36
Formal Charge1
Complexity789
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-(3,4-dimethoxyphenyl)-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)OC)OC
InChI: InChI=1/C26H29N5O5/c1-17(2)13-29-16-27-24-23(29)25(33)31(26(34)30(24)14-
18-8-6-5-7-9-18)15-22(32)28-19-10-11-20(35-3)21(12-19)36-4/h5-12,16-17H,
13-15H2,1-4H3,(H,28,32)/p+1/fC26H30N5O5/h27-28H/q+1

 
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