| CAS Number | 1628287-16-0 |
| Catalog Number | AG01EOHR(AGN-PC-3H46DM) |
| Chemical Name | Pico145 |
| IUPAC Name | 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5-dihydropurine-2,6-dione |
| InChI | InChI=1S/C23H22ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,18-19,32H,3,10-11,13H2,1H3 |
| InChI Key | NGUDHZGXUBRSDO-UHFFFAOYSA-N |
| MDL Number | MFCD31657331 |
| Molecular Formula | C23H20ClF3N4O5 |
| Molecular Weight | 524.8769 |
| SMILES | ClC1=CC=C(CN2C(=NC=3N(C(N(C(C23)=O)CCCO)=O)C)OC2=CC(=CC=C2)OC(F)(F)F)C=C1 |
| Synonyms | |
| Complexity | 839 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 526.123g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 526.897g/mol |
| Monoisotopic Mass | 526.123g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 94.9A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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