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HEPT deriv.,AIDS050413,AIDS-050413,5-Isopropyl-6-[(3-methylphenyl)thio

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摘 要:HEPT deriv.,AIDS050413,AIDS-050413,5-Isopropyl-6-[(3-methylphenyl)thio]-1-propoxyuracil, 6-(3-methylphenyl)sulfanyl-5-propan-2-yl-1-propoxypyrimidine-2,4-dione,Canonical SMILES: CCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC(=C2)C,InChI: InChI=1/C17H22N2O3S/c
[Synonyms]
HEPT deriv.
AIDS050413
AIDS-050413
5-Isopropyl-6-[(3-methylphenyl)thio]-1-propoxyuracil

[Structure]
HEPT deriv.,AIDS050413,AIDS-050413,5-Isopropyl-6-[(3-methylphenyl)thio

[ Properties Computed from Structure]
Molecular Weight334.43318 [g/mol]
Molecular FormulaC17H22N2O3S
XLogP3.7
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count3
Exact Mass334.135113
MonoIsotopic Mass334.135113
Topological Polar Surface Area58.6
Heavy Atom Count23
Formal Charge0
Complexity490
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: 6-(3-methylphenyl)sulfanyl-5-propan-2-yl-1-propoxypyrimidine-2,4-dione
Canonical SMILES: CCCON1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC(=C2)C
InChI: InChI=1/C17H22N2O3S/c1-5-9-22-19-16(23-13-8-6-7-12(4)10-13)14(11(2)3)15
(20)18-17(19)21/h6-8,10-11H,5,9H2,1-4H3,(H,18,20,21)/f/h18H

 
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