| CAS Number | 193281-00-4 |
| Catalog Number | AG00ADZX(AGN-PC-0QLY6D) |
| Chemical Name | N-[4-[2-(2-AMino-4,5,6,7-tetrahydro-4,6-dioxo-1H-pyrrolo[2,3-d]pyriMidin-5-yl)ethyl]benzoyl]-L-glutaMic Acid |
| IUPAC Name | (2R)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid |
| InChI | InChI=1S/C20H21N5O7/c21-20-24-15-14(18(30)25-20)11(17(29)23-15)6-3-9-1-4-10(5-2-9)16(28)22-12(19(31)32)7-8-13(26)27/h1-2,4-5,11-12H,3,6-8H2,(H,22,28)(H,26,27)(H,31,32)(H4,21,23,24,25,29,30)/t11?,12-/m1/s1 |
| InChI Key | YVRHJHKPTURIID-PIJUOVFKSA-N |
| MDL Number | MFCD31563146 |
| Molecular Formula | C20H21N5O7 |
| Molecular Weight | 443.4100 |
| SMILES | NC1=NC(C2=C(N1)NC(C2CCC2=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C2)=O)=O |
| Synonyms | LY 338979,
193281-00-4,
DTXSID50857945,
UNII-4AF6UXL7P7 component YVRHJHKPTURIID-PIJUOVFKSA-N,
N-[4-[2-(2-Amino-4,5,6,7-tetrahydro-4,6-dioxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid,
N-{4-[2-(2-Amino-4,6-dioxo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-D-glutamic acid,
|
| Complexity | 889 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 443.144g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 443.416g/mol |
| Monoisotopic Mass | 443.144g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 200A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number