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6-hydroxy-1-methyl-5-(2-morpholin-4-ylethyliminomethyl)-2-,sulfanylid

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摘 要: 6-hydroxy-1-methyl-5-(2-morpholin-4-ylethyliminomethyl)-2-,sulfanylidenepyrimidin-4-one,Canonical SMILES: CN1C(=C(C(=O)NC1=S)C=NCCN2CCOCC2)O,InChI: InChI=1/C12H18N4O3S/c1-15-11(18)9(10(17)14-12(15)20)8-13-2-3-16-4-6-19-,7-5-16/h8,18H,2-7H2,1H3,(H,14
[Synonyms]

[Structure]
 6-hydroxy-1-methyl-5-(2-morpholin-4-ylethyliminomethyl)-2-,sulfanylid

[ Properties Computed from Structure]
Molecular Weight298.36132 [g/mol]
Molecular FormulaC12H18N4O3S
XLogP-1.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count8
Exact Mass298.109961
MonoIsotopic Mass298.109961
Topological Polar Surface Area77.4
Heavy Atom Count20
Formal Charge0
Complexity458
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-hydroxy-1-methyl-5-(2-morpholin-4-ylethyliminomethyl)-2-
sulfanylidenepyrimidin-4-one
Canonical SMILES: CN1C(=C(C(=O)NC1=S)C=NCCN2CCOCC2)O
InChI: InChI=1/C12H18N4O3S/c1-15-11(18)9(10(17)14-12(15)20)8-13-2-3-16-4-6-19-
7-5-16/h8,18H,2-7H2,1H3,(H,14,17,20)/b13-8+/f/h14H

 
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