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5-hydroxy-2-[2-(hydroxymethyl)thiophen-3-yl]-6-oxo-3H-pyrimidine-4-,c

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摘 要: 5-hydroxy-2-[2-(hydroxymethyl)thiophen-3-yl]-6-oxo-3H-pyrimidine-4-,carboxylic acid,Canonical SMILES: C1=CSC(=C1C2=NC(=O)C(=C(N2)C(=O)O)O)CO,InChI: InChI=1/C10H8N2O5S/c13-3-5-4(1-2-18-5)8-11-6(10(16)17)7(14)9(15)12-8/h1-,2,13-14H,3H2,(H,16,17)(H,11,
[Synonyms]

[Structure]
 5-hydroxy-2-[2-(hydroxymethyl)thiophen-3-yl]-6-oxo-3H-pyrimidine-4-,c

[ Properties Computed from Structure]
Molecular Weight268.24592 [g/mol]
Molecular FormulaC10H8N2O5S
XLogP-2
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count9
Exact Mass268.015392
MonoIsotopic Mass268.015392
Topological Polar Surface Area119
Heavy Atom Count18
Formal Charge0
Complexity459
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-(hydroxymethyl)thiophen-3-yl]-6-oxo-3H-pyrimidine-4-
carboxylic acid
Canonical SMILES: C1=CSC(=C1C2=NC(=O)C(=C(N2)C(=O)O)O)CO
InChI: InChI=1/C10H8N2O5S/c13-3-5-4(1-2-18-5)8-11-6(10(16)17)7(14)9(15)12-8/h1-
2,13-14H,3H2,(H,16,17)(H,11,12,15)/f/h11,16H

 
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