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Oprea1_427743,Oprea1_858803,ZINC00928640,ASN 04373567, 2-(1,3,7-trimet

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摘 要:Oprea1_427743,Oprea1_858803,ZINC00928640,ASN 04373567, 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,,6-trimethylphenyl)acetamide,Canonical SMILES: CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C)C,InChI: InChI=1/C19H23N5O3S/c1-10-7
[Synonyms]
Oprea1_427743
Oprea1_858803
ZINC00928640
ASN 04373567

[Structure]
Oprea1_427743,Oprea1_858803,ZINC00928640,ASN 04373567, 2-(1,3,7-trimet

[ Properties Computed from Structure]
Molecular Weight401.48262 [g/mol]
Molecular FormulaC19H23N5O3S
XLogP1.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass401.15216
MonoIsotopic Mass401.15216
Topological Polar Surface Area87.5
Heavy Atom Count28
Formal Charge0
Complexity635
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-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(2,4,
6-trimethylphenyl)acetamide
Canonical SMILES: CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C)C
InChI: InChI=1/C19H23N5O3S/c1-10-7-11(2)14(12(3)8-10)20-13(25)9-28-18-21-16-15
(22(18)4)17(26)24(6)19(27)23(16)5/h7-8H,9H2,1-6H3,(H,20,25)/f/h20H

 
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