| CAS Number | 1093279-77-6 |
| Catalog Number | AG008W36(AGN-PC-0WA5NL) |
| Chemical Name | Tri-POC Tenofovir Dimer (>90%) |
| IUPAC Name | [(2R)-1-[6-[[[9-[(2R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid |
| InChI | InChI=1S/C34H52N10O17P2/c1-21(2)59-32(45)51-16-56-62(48,49)19-54-24(7)9-43-14-41-26-28(37-12-39-30(26)43)35-11-36-29-27-31(40-13-38-29)44(15-42-27)10-25(8)55-20-63(50,57-17-52-33(46)60-22(3)4)58-18-53-34(47)61-23(5)6/h12-15,21-25H,9-11,16-20H2,1-8H3,(H,48,49)(H,35,37,39)(H,36,38,40)/t24-,25-/m1/s1 |
| InChI Key | IGSVXJKHRBUXSS-JWQCQUIFSA-N |
| MDL Number | MFCD28016539 |
| Molecular Formula | C34H52N10O17P2 |
| Molecular Weight | 934.7810 |
| SMILES | CC(C)OC(=O)OCOP(=O)(O)CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ncnc12 |
| Synonyms | 1093279-77-6,
Tri-POC Tenofovir Dimer,
SCHEMBL14507070,
ZINC202962791,
SC-68021,
Tenofovir Mixed Disoproxil Dimer,
IGSVXJKHRBUXSS-JWQCQUIFSA-N,
|
| Complexity | 1500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 934.299g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 63 |
| Hydrogen Bond Acceptor Count | 25 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 934.791g/mol |
| Monoisotopic Mass | 934.299g/mol |
| Rotatable Bond Count | 32 |
| Topological Polar Surface Area | 318A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number