About S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 159992146) has the molecular formula C151H246F4N20O32P4S3
and a molecular weight of 3149.83 g/mol. Its IUPAC name is S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
Frequently Asked Questions
What is the IUPAC name of S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 159992146) is S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is C#C[C@@]1(F)[C@@H]2OP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]2O[C@H]1n1cnc2c(N(C)C)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@H]1n1cnc2c(N(C)C)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OCC(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)O[C@H]1n1cnc2c(N(C)C)nc(C)nc21.C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]1n1cnc2c(N(C)C)nc(C)nc21.
What is the InChIKey of S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is OHBWPAYNUIEXCI-WMRUHATPSA-N. The full InChI is InChI=1S/C50H85FN5O10P.C50H89FN5O8P.C29H43FN5O8PS2.C22H29FN5O6PS/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-43(57)62-36-41(65-44(58)35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)37-63-67(60,61)64-38-42-46(59)50(51,9-3)49(66-42)56-39-52-45-47(55(5)6)53-40(4)54-48(45)56;1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-60-38-43(61-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2)39-62-65(58,59)63-40-44-46(57)50(51,9-3)49(64-44)56-41-52-45-47(55(5)6)53-42(4)54-48(45)56;1-11-29(30)21(36)19(43-24(29)35-17-31-20-22(34(9)10)32-18(2)33-23(20)35)16-42-44(39,40-12-14-45-25(37)27(3,4)5)41-13-15-46-26(38)28(6,7)8;1-8-22(23)16-14(11-32-35(30,34-16)31-9-10-36-20(29)21(3,4)5)33-19(22)28-12-24-15-17(27(6)7)25-13(2)26-18(15)28/h3,39,41-42,46,49,59H,7-8,10-38H2,1-2,4-6H3,(H,60,61);3,41,43-44,46,49,57H,7-8,10-40H2,1-2,4-6H3,(H,58,59);1,17,19,21,24,36H,12-16H2,2-10H3;1,12,14,16,19H,9-11H2,2-7H3/t41?,42-,46-,49-,50-;43?,44-,46-,49-,50-;19-,21-,24-,29-;14-,16-,19-,22-,35?/m1111/s1.
What are the key properties of S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 3149.83 g/mol, XLogP of 31.51, 99 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(4aR,6R,7R,7aR)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate;2,3-dihexadecoxypropyl [(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;S-[2-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;[3-[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 159992146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).