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ZINC00924618,ASN 02993250, N-(3-acetylphenyl)-2-[(1,3-dimethyl-2,,6-di

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摘 要:ZINC00924618,ASN 02993250, N-(3-acetylphenyl)-2-[(1,3-dimethyl-2,,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide,Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NC3=C(N2)C(=O)N(C(=O)N3C)C,InChI: InChI=1/C17H17N5O4S/c1-9(23)10-5-4-6-11(7-10)18-12(24)8-27-16
[Synonyms]
ZINC00924618
ASN 02993250

[Structure]
ZINC00924618,ASN 02993250, N-(3-acetylphenyl)-2-[(1,3-dimethyl-2,,6-di

[ Properties Computed from Structure]
Molecular Weight387.41298 [g/mol]
Molecular FormulaC17H17N5O4S
XLogP0.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count12
Exact Mass387.100125
MonoIsotopic Mass387.100125
Topological Polar Surface Area116
Heavy Atom Count27
Formal Charge0
Complexity645
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-acetylphenyl)-2-[(1,3-dimethyl-2,
6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NC3=C(N2)C(=O)N(C(=O)N3C)C
InChI: InChI=1/C17H17N5O4S/c1-9(23)10-5-4-6-11(7-10)18-12(24)8-27-16-19-13-14
(20-16)21(2)17(26)22(3)15(13)25/h4-7H,8H2,1-3H3,(H,18,24)(H,19,
20)/f/h18-19H

 
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