| CAS Number | 1093279-76-5 |
| Catalog Number | AG008WA4(AGN-PC-0WAF3I) |
| Chemical Name | Tenofovir Disoproxil Dimer |
| 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)phosphoryl]oxymethyl propan-2-yl carbonate |
| InChI | InChI=1S/C39H60N10O20P2/c1-24(2)66-36(50)56-18-62-70(54,63-19-57-37(51)67-25(3)4)22-60-28(9)11-48-16-46-30-32(42-14-44-34(30)48)40-13-41-33-31-35(45-15-43-33)49(17-47-31)12-29(10)61-23-71(55,64-20-58-38(52)68-26(5)6)65-21-59-39(53)69-27(7)8/h14-17,24-29H,11-13,18-23H2,1-10H3,(H,40,42,44)(H,41,43,45)/t28-,29-/m1/s1 |
| InChI Key | KRLKBWQXBSICEQ-FQLXRVMXSA-N |
| MDL Number | MFCD21363857 |
| Molecular Formula | C39H60N10O20P2 |
| Molecular Weight | 1050.8962 |
| SMILES | CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)ncnc12)OCOC(=O)OC(C)C |
| Synonyms | Tenofovir Disoproxil Dimer,
1093279-76-5,
enofovir Disoproxil Dimer,
SCHEMBL14507068,
DTXSID20730418,
ACN-048522,
FT-0674853,
[[(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)phosphoryl]oxymethyl propan-2-yl carbonate,
5-[[(1R)-2-[6-[[[[9-[(2R)-2,11-Dimethyl-5-[[[(1-methylethoxy)carbonyl]oxy]methoxy]-5-oxido-9-oxo-3,6,8,10-tetraoxa-5-phosphadodec-1-yl]-9H-purin-6-yl]amino]methyl]amino]-9H-purin-9-yl]-1-methylethoxy]methyl]-2,4,6,8-tetraoxa-5-phosphanonanedioic Acid 1,9-Bis(1-methylethyl) Ester 5-Oxide,
Tetrakis[({[(propan-2-yl)oxy]carbonyl}oxy)methyl] {methylenebis[azanediyl-9H-purine-6,9-diyl(2R)propane-1,2-diyloxymethylene]}bis(phosphonate),
|
| Complexity | 1560 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1050.346g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 71 |
| Hydrogen Bond Acceptor Count | 28 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1050.907g/mol |
| Monoisotopic Mass | 1050.346g/mol |
| Rotatable Bond Count | 38 |
| Topological Polar Surface Area | 343A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
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Certificate of Analysis
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