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Oprea1_238742,Oprea1_431364,ASN 04456305, 2-(1,3-dimethyl-2,,6-dioxo-7

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摘 要:Oprea1_238742,Oprea1_431364,ASN 04456305, 2-(1,3-dimethyl-2,,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(2-methoxy-5-methylphenyl),acetamide,Canonical SMILES: CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)C,InChI: InChI=1/C20H25N5O4S/c1-
[Synonyms]
Oprea1_238742
Oprea1_431364
ASN 04456305

[Structure]
Oprea1_238742,Oprea1_431364,ASN 04456305, 2-(1,3-dimethyl-2,,6-dioxo-7

[ Properties Computed from Structure]
Molecular Weight431.5086 [g/mol]
Molecular FormulaC20H25N5O4S
XLogP2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass431.162725
MonoIsotopic Mass431.162725
Topological Polar Surface Area96.8
Heavy Atom Count30
Formal Charge0
Complexity678
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: 2-(1,3-dimethyl-2,
6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)
acetamide
Canonical SMILES: CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)C
InChI: InChI=1/C20H25N5O4S/c1-11(2)25-16-17(23(4)20(28)24(5)18(16)27)22-19(25)
30-10-15(26)21-13-9-12(3)7-8-14(13)29-6/h7-9,11H,10H2,1-6H3,(H,21,
26)/f/h21H

 
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