| CAS Number | 193281-05-9 |
| Catalog Number | AG00AE62(AGN-PC-0QLY8W) |
| Chemical Name | LY 368962 |
| IUPAC Name | (2R)-2-[[4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3-oxopropyl]benzoyl]amino]pentanedioic acid |
| InChI | InChI=1S/C19H21N5O7/c20-15-14(17(29)24-19(21)23-15)12(25)7-3-9-1-4-10(5-2-9)16(28)22-11(18(30)31)6-8-13(26)27/h1-2,4-5,11H,3,6-8H2,(H,22,28)(H,26,27)(H,30,31)(H5,20,21,23,24,29)/t11-/m1/s1 |
| InChI Key | GQMLDZYRTDSOMZ-LLVKDONJSA-N |
| MDL Number | MFCD24386480 |
| Molecular Formula | C19H21N5O7 |
| Molecular Weight | 431.3993 |
| SMILES | NC1=NC(=O)C(=C(N)N1)C(=O)CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| Synonyms | 193281-05-9,
LY 368962,
DTXSID10857946,
ZINC77301930,
FT-0670883,
N-[4-[3-(2,6-Diamino-1,4-dihydro-4-oxo-5-pyrimidinyl)-3-oxopropyl]benzoyl]-L-glutamic Acid,
N-{4-[3-(2,6-Diamino-4-oxo-1,4-dihydropyrimidin-5-yl)-3-oxopropyl]benzoyl}-D-glutamic acid,
|
| Complexity | 828 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.144g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.405g/mol |
| Monoisotopic Mass | 431.144g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 214A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number