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5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)thiophen-3-yl]-3H-,p

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摘 要: 5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)thiophen-3-yl]-3H-,pyrimidine-4-carboxylic acid,Canonical SMILES: C1=CC=C(C=C1)COC(=O)NC2=C(C=CS2)C3=NC(=O)C(=C(N3)C(=O)O)O,InChI: InChI=1/C17H13N3O6S/c21-12-11(16(23)24)18-13(19-14(12)22)10-6-7-27-15
[Synonyms]

[Structure]
 5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)thiophen-3-yl]-3H-,p

[ Properties Computed from Structure]
Molecular Weight387.36662 [g/mol]
Molecular FormulaC17H13N3O6S
XLogP0.3
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count38
Exact Mass387.052506
MonoIsotopic Mass387.052506
Topological Polar Surface Area137
Heavy Atom Count27
Formal Charge0
Complexity686
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: 5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)thiophen-3-yl]-3H-
pyrimidine-4-carboxylic acid
Canonical SMILES: C1=CC=C(C=C1)COC(=O)NC2=C(C=CS2)C3=NC(=O)C(=C(N3)C(=O)O)O
InChI: InChI=1/C17H13N3O6S/c21-12-11(16(23)24)18-13(19-14(12)22)10-6-7-27-15
(10)20-17(25)26-8-9-4-2-1-3-5-9/h1-7,21H,8H2,(H,20,25)(H,23,24)(H,18,19,
22)/f/h18,20,23H

 
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