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5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]-

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摘 要: 5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]-6-,oxo-3H-pyrimidine-4-carboxylic acid,Canonical SMILES: CC(C)(C)OC(=O)NC1=C(C=CS1)C2=NC(=O)C(=C(N2)C(=O)O)O,InChI: InChI=1/C14H15N3O6S/c1-14(2,,3)23-13(22)17-11-6(4-5-24-11)9-15-7
[Synonyms]

[Structure]
 5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]-

[ Properties Computed from Structure]
Molecular Weight353.3504 [g/mol]
Molecular FormulaC14H15N3O6S
XLogP-0.1
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count38
Exact Mass353.068156
MonoIsotopic Mass353.068156
Topological Polar Surface Area137
Heavy Atom Count24
Formal Charge0
Complexity637
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-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]-6-
oxo-3H-pyrimidine-4-carboxylic acid
Canonical SMILES: CC(C)(C)OC(=O)NC1=C(C=CS1)C2=NC(=O)C(=C(N2)C(=O)O)O
InChI: InChI=1/C14H15N3O6S/c1-14(2,
3)23-13(22)17-11-6(4-5-24-11)9-15-7(12(20)21)8(18)10(19)16-9/h4-5,18H,
1-3H3,(H,17,22)(H,20,21)(H,15,16,19)/f/h15,17,20H

 
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