| CAS Number | 1802226-78-3 |
| Catalog Number | AG01EOON(AGN-PC-0WOC6T) |
| Chemical Name | PSB-12379 |
| IUPAC Name | [[5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid |
| InChI | InChI=1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28) |
| InChI Key | DMBYYIJBPDWQFF-UHFFFAOYSA-N |
| MDL Number | MFCD31544493 |
| Molecular Formula | C18H23N5O9P2 |
| Molecular Weight | 515.3508 |
| SMILES | O=P(CP(O)(O)=O)(O)OC[C@@H]1[C@@H](O)[C@@H](O)[C@]([H])(N2C=NC3=C(NCC4=CC=CC=C4)N=CN=C32)O1 |
| Synonyms | |
| Complexity | 785 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 515.097g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 515.356g/mol |
| Monoisotopic Mass | 515.097g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 209A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2.6 |
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Certificate of Analysis
Lot Number