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115102-54-0 | 5-Pyrimidinecarboxylic acid, 4-amino-2-[(carboxymethyl)thio]-, 5-ethyl ester
CAS No: 115102-54-0 Catalog No: AG000FVX MDL No:MFCD00435081
Product Description
Catalog Number:
AG000FVX
Chemical Name:
5-Pyrimidinecarboxylic acid, 4-amino-2-[(carboxymethyl)thio]-, 5-ethyl ester
CAS Number:
115102-54-0
Molecular Formula:
C9H11N3O4S
Molecular Weight:
257.2663
MDL Number:
MFCD00435081
IUPAC Name:
2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetic acid
InChI:
InChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)
InChI Key:
KXVUMCRNMDWQHQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnc(nc1N)SCC(=O)O
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.047g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
257.264g/mol
Monoisotopic Mass:
257.047g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. | Journal of medicinal chemistry 20100225 |
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