| CAS Number | 1628291-95-1 |
| Catalog Number | AG01EOIE(AGN-PC-3H46E3) |
| Chemical Name | HC-070 |
| IUPAC Name | 8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione |
| InChI | InChI=1S/C22H22Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,18-19,29H,3,10-11,13H2,1H3 |
| InChI Key | GGLWDRIKHQGZON-UHFFFAOYSA-N |
| MDL Number | MFCD31657436 |
| Molecular Formula | C22H20Cl2N4O4 |
| Molecular Weight | 475.3246 |
| SMILES | N1(CC2=CC=C(Cl)C=C2)C2=C(N(C)C(=O)N(CCCO)C2=O)N=C1OC1=CC=CC(Cl)=C1 |
| Synonyms | |
| Complexity | 731 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 476.102g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 477.342g/mol |
| Monoisotopic Mass | 476.102g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 85.7A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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