| CAS Number | 313649-08-0 |
| Catalog Number | AG007H9I(AGN-PC-0JEKSJ) |
| Chemical Name | Omi/HtrA2 Protease Inhibitor, Ucf-101 |
| IUPAC Name | 5-[[5-[2-(dihydroxyamino)phenyl]furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione |
| InChI | InChI=1S/C27H19N3O5S/c31-25-22(17-20-15-16-24(35-20)21-13-7-8-14-23(21)30(33)34)26(32)29(19-11-5-2-6-12-19)27(36)28(25)18-9-3-1-4-10-18/h1-17,33-34H |
| InChI Key | QMGXAGWZCHDZRG-UHFFFAOYSA-N |
| MDL Number | MFCD01000361 |
| Molecular Formula | C27H17N3O5S |
| Molecular Weight | 495.5060 |
| SMILES | S=C(N(C1=O)C2=CC=CC=C2)N(C(C1=CC3=CC=C(O3)C4=CC=CC=C4[N+]([O-])=O)=O)C5=CC=CC=C5 |
| Synonyms | Omi/HtrA2 Protease Inhibitor, Ucf-101,
313649-08-0,
CTK8F1366,
DTXSID50849608,
RT-014861,
5-({5-[2-(Dihydroxyamino)phenyl]furan-2-yl}methylidene)-1,3-diphenyl-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione,
QMGXAGWZCHDZRG-UHFFFAOYSA-N,
|
| Complexity | 826 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 497.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 497.525g/mol |
| Monoisotopic Mass | 497.105g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number