| CAS Number | 950029-05-7 |
| Catalog Number | AG019PI7(AGN-PC-0WO12K) |
| Chemical Name | 3-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid |
| IUPAC Name | 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid |
| InChI | InChI=1S/C9H8N2O3S/c12-7(13)1-3-11-5-10-8-6(9(11)14)2-4-15-8/h2,4-5H,1,3H2,(H,12,13) |
| InChI Key | NUBXMHYBTKAZCZ-UHFFFAOYSA-N |
| MDL Number | MFCD09802014 |
| Molecular Formula | C9H8N2O3S |
| Molecular Weight | 224.2364 |
| SMILES | OC(CCN1C(=O)C2=C(SC=C2)N=C1)=O |
| Synonyms | 3-(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid,
3-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid,
950029-05-7,
AC1Q75LJ,
CTK7J4168,
ZINC12504949,
AKOS000200941,
MCULE-3312033559,
NE30897,
EN300-23776,
AB00798251-01,
Z235352035,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.234g/mol |
| Monoisotopic Mass | 224.026g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 98.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number