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Oprea1_789627,ASN 02993283, N-(2,4-dimethoxyphenyl)-2-[(1,3-dimethyl-2

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摘 要:Oprea1_789627,ASN 02993283, N-(2,4-dimethoxyphenyl)-2-[(1,3-dimethyl-2,,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide,Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)NC3=C(C=C(C=C3)OC)OC,InChI: InChI=1/C17H19N5O5S/c1-21-14-13(15(24)22(2)17(21)25)19-
[Synonyms]
Oprea1_789627
ASN 02993283

[Structure]
Oprea1_789627,ASN 02993283, N-(2,4-dimethoxyphenyl)-2-[(1,3-dimethyl-2

[ Properties Computed from Structure]
Molecular Weight405.42826 [g/mol]
Molecular FormulaC17H19N5O5S
XLogP0.3
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count6
Exact Mass405.110689
MonoIsotopic Mass405.110689
Topological Polar Surface Area117
Heavy Atom Count28
Formal Charge0
Complexity623
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-(2,4-dimethoxyphenyl)-2-[(1,3-dimethyl-2,
6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)NC3=C(C=C(C=C3)OC)OC
InChI: InChI=1/C17H19N5O5S/c1-21-14-13(15(24)22(2)17(21)25)19-16(20-14)28-8-12
(23)18-10-6-5-9(26-3)7-11(10)27-4/h5-7H,8H2,1-4H3,(H,18,23)(H,19,
20)/f/h18-19H

 
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