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29571-44-6 | 5-PYRIMIDINEACETIC ACID, 3,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-, ETHYL ESTER
CAS No: 29571-44-6 Catalog No: AG002YRM MDL No:MFCD12545977
Product Description
Catalog Number:
AG002YRM
Chemical Name:
5-PYRIMIDINEACETIC ACID, 3,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-, ETHYL ESTER
CAS Number:
29571-44-6
Molecular Formula:
C9H12N2O3S
Molecular Weight:
228.2682
MDL Number:
MFCD12545977
IUPAC Name:
ethyl 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
InChI:
InChI=1S/C9H12N2O3S/c1-3-14-7(12)4-6-5-10-9(15-2)11-8(6)13/h5H,3-4H2,1-2H3,(H,10,11,13)
InChI Key:
GKBOFJXGVIZNBD-UHFFFAOYSA-N
SMILES:
CCOC(=O)Cc1cnc([nH]c1=O)SC
NSC Number:
165311
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.057g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.266g/mol
Monoisotopic Mass:
228.057g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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