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2-(2-carboxythiophen-3-yl)-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic

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摘 要: 2-(2-carboxythiophen-3-yl)-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic,acid,Canonical SMILES: C1=CSC(=C1C2=NC(=O)C(=C(N2)C(=O)O)O)C(=O)O,InChI: InChI=1/C10H6N2O6S/c13-5-4(9(15)16)11-7(12-8(5)14)3-1-2-19-6(3)10(17)18/,h1-2,13H,(H,15,16)(H,17,18)(H,11,
[Synonyms]

[Structure]
 2-(2-carboxythiophen-3-yl)-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic

[ Properties Computed from Structure]
Molecular Weight282.22944 [g/mol]
Molecular FormulaC10H6N2O6S
XLogP-1.6
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count3
Tautomer Count11
Exact Mass281.994657
MonoIsotopic Mass281.994657
Topological Polar Surface Area136
Heavy Atom Count19
Formal Charge0
Complexity526
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-(2-carboxythiophen-3-yl)-5-hydroxy-6-oxo-3H-pyrimidine-4-carboxylic
acid
Canonical SMILES: C1=CSC(=C1C2=NC(=O)C(=C(N2)C(=O)O)O)C(=O)O
InChI: InChI=1/C10H6N2O6S/c13-5-4(9(15)16)11-7(12-8(5)14)3-1-2-19-6(3)10(17)18/
h1-2,13H,(H,15,16)(H,17,18)(H,11,12,14)/f/h11,15,17H

 
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