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102061-91-6 | 5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester, sodium salt (1:1)
CAS No: 102061-91-6 Catalog No: AG0006HS MDL No:
Product Description
Catalog Number:
AG0006HS
Chemical Name:
5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester, sodium salt (1:1)
CAS Number:
102061-91-6
Molecular Formula:
C8H10N2NaO3S
Molecular Weight:
237.2314
IUPAC Name:
sodium;5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-olate
InChI:
InChI=1S/C8H10N2O3S.Na/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11;/h4H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChI Key:
BWBUPEYDOYHRFY-UHFFFAOYSA-M
SMILES:
CCOC(=O)c1cnc([nH]c1=O)SC.[Na]
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.023g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.221g/mol
Monoisotopic Mass:
236.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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