[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

C168H200F17N35O85P16S10 — CID 159010832

IUPAC[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(Cc4ccccc4)O[C@@H]32)[C@@H](O)[C@H]1O.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(Cc4ccccc4)O[C@@H]32)[C@H]2OC(Cc3ccccc3)O[C@H]21.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(c4ccccc4)O[C@@H]32)[C@@H](O)[C@H]1O
InChIInChI=1S/C41H48F3N7O21P4S2.C33H42F3N7O21P4S2.C32H40F3N7O21P4S2.C31H34F5N7O11P2S2.C31H36F3N7O11P2S2/c1-77-17-14-45-35-30-36(49-39(48-35)78-16-13-41(42,43)44)51(22-46-30)38-34-32(67-29(69-34)19-24-10-6-3-7-11-24)26(65-38)21-63-74(56,57)71-76(60,61)72-75(58,59)70-73(54,55)62-20-25-31-33(37(64-25)50-15-12-27(52)47-40(50)53)68-28(66-31)18-23-8-4-2-5-9-23;1-69-12-9-37-27-22-28(41-31(40-27)70-11-8-33(34,35)36)43(16-38-22)29-24(46)23(45)18(58-29)14-56-65(48,49)62-67(52,53)64-68(54,55)63-66(50,51)57-15-19-25-26(30(59-19)42-10-7-20(44)39-32(42)47)61-21(60-25)13-17-5-3-2-4-6-17;1-68-12-9-36-25-20-26(40-30(39-25)69-11-8-32(33,34)35)42(15-37-20)27-22(45)21(44)17(57-27)13-55-64(47,48)61-66(51,52)63-67(53,54)62-65(49,50)56-14-18-23-24(60-29(59-23)16-5-3-2-4-6-16)28(58-18)41-10-7-19(43)38-31(41)46;1-57-15-13-37-24-21-25(42-27(41-24)58-14-12-30(32,33)34)43(17-38-21)26-23(54-29(45)40-19-10-6-3-7-11-19)22(53-28(44)39-18-8-4-2-5-9-18)20(52-26)16-51-56(49,50)31(35,36)55(46,47)48;1-55-15-13-35-25-22-26(40-28(39-25)56-14-12-31(32,33)34)41(17-36-22)27-24(52-30(43)38-20-10-6-3-7-11-20)23(51-29(42)37-19-8-4-2-5-9-19)21(50-27)16-49-54(47,48)18-53(44,45)46/h2-12,15,22,25-26,28-29,31-34,37-38H,13-14,16-21H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,45,48,49)(H,47,52,53);2-7,10,16,18-19,21,23-26,29-30,45-46H,8-9,11-15H2,1H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,37,40,41)(H,39,44,47);2-7,10,15,17-18,21-24,27-29,44-45H,8-9,11-14H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,36,39,40)(H,38,43,46);2-11,17,20,22-23,26H,12-16H2,1H3,(H,39,44)(H,40,45)(H,49,50)(H,37,41,42)(H2,46,47,48);2-11,17,21,23-24,27H,12-16,18H2,1H3,(H,37,42)(H,38,43)(H,47,48)(H,35,39,40)(H2,44,45,46)/t25-,26-,28?,29?,31-,32-,33-,34-,37-,38-;18-,19-,21?,23-,24-,25-,26-,29-,30-;17-,18-,21-,22-,23-,24-,27-,28-,29?;20-,22-,23-,26-;21-,23-,24-,27-/m11111/s1
InChIKeyJSLTYZLPBWTWLV-AIOBVNJWSA-N
MW5208.83 g/mol
LogP23.23
Rot. Bonds104

About [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (PubChem CID 159010832) has the molecular formula C168H200F17N35O85P16S10 and a molecular weight of 5208.83 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
PubChem CID159010832
Molecular FormulaC168H200F17N35O85P16S10
Molecular Weight5208.83 g/mol
Exact Mass5205.51
IUPAC Name[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(Cc4ccccc4)O[C@@H]32)[C@@H](O)[C@H]1O.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(Cc4ccccc4)O[C@@H]32)[C@H]2OC(Cc3ccccc3)O[C@H]21.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(c4ccccc4)O[C@@H]32)[C@@H](O)[C@H]1O
InChIInChI=1S/C41H48F3N7O21P4S2.C33H42F3N7O21P4S2.C32H40F3N7O21P4S2.C31H34F5N7O11P2S2.C31H36F3N7O11P2S2/c1-77-17-14-45-35-30-36(49-39(48-35)78-16-13-41(42,43)44)51(22-46-30)38-34-32(67-29(69-34)19-24-10-6-3-7-11-24)26(65-38)21-63-74(56,57)71-76(60,61)72-75(58,59)70-73(54,55)62-20-25-31-33(37(64-25)50-15-12-27(52)47-40(50)53)68-28(66-31)18-23-8-4-2-5-9-23;1-69-12-9-37-27-22-28(41-31(40-27)70-11-8-33(34,35)36)43(16-38-22)29-24(46)23(45)18(58-29)14-56-65(48,49)62-67(52,53)64-68(54,55)63-66(50,51)57-15-19-25-26(30(59-19)42-10-7-20(44)39-32(42)47)61-21(60-25)13-17-5-3-2-4-6-17;1-68-12-9-36-25-20-26(40-30(39-25)69-11-8-32(33,34)35)42(15-37-20)27-22(45)21(44)17(57-27)13-55-64(47,48)61-66(51,52)63-67(53,54)62-65(49,50)56-14-18-23-24(60-29(59-23)16-5-3-2-4-6-16)28(58-18)41-10-7-19(43)38-31(41)46;1-57-15-13-37-24-21-25(42-27(41-24)58-14-12-30(32,33)34)43(17-38-21)26-23(54-29(45)40-19-10-6-3-7-11-19)22(53-28(44)39-18-8-4-2-5-9-18)20(52-26)16-51-56(49,50)31(35,36)55(46,47)48;1-55-15-13-35-25-22-26(40-28(39-25)56-14-12-31(32,33)34)41(17-36-22)27-24(52-30(43)38-20-10-6-3-7-11-20)23(51-29(42)37-19-8-4-2-5-9-19)21(50-27)16-49-54(47,48)18-53(44,45)46/h2-12,15,22,25-26,28-29,31-34,37-38H,13-14,16-21H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,45,48,49)(H,47,52,53);2-7,10,16,18-19,21,23-26,29-30,45-46H,8-9,11-15H2,1H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,37,40,41)(H,39,44,47);2-7,10,15,17-18,21-24,27-29,44-45H,8-9,11-14H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,36,39,40)(H,38,43,46);2-11,17,20,22-23,26H,12-16H2,1H3,(H,39,44)(H,40,45)(H,49,50)(H,37,41,42)(H2,46,47,48);2-11,17,21,23-24,27H,12-16,18H2,1H3,(H,37,42)(H,38,43)(H,47,48)(H,35,39,40)(H2,44,45,46)/t25-,26-,28?,29?,31-,32-,33-,34-,37-,38-;18-,19-,21?,23-,24-,25-,26-,29-,30-;17-,18-,21-,22-,23-,24-,27-,28-,29?;20-,22-,23-,26-;21-,23-,24-,27-/m11111/s1
InChIKeyJSLTYZLPBWTWLV-AIOBVNJWSA-N
XLogP23.23
TPSA1618.82 Ų
H-Bond Donors34
H-Bond Acceptors105
Rotatable Bonds104
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005208.83
LogP ≤ 523.23
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 10105

Analyze [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate
CID 16739220
[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 58696765
[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 16738720
[hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 21045330
[(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate
CID 162598846
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 16739190
[[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 21045319
[difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid
CID 21045327
1,1-dichloroethyl-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 118983400
benzenesulfonic acid;[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
CID 56962938
[chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 87942038
[[(2R,3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-[4-[(4-fluorophenyl)carbamoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 24799670

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The IUPAC name of [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (CID 159010832) is [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The canonical SMILES for [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(Cc4ccccc4)O[C@@H]32)[C@@H](O)[C@H]1O.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(Cc4ccccc4)O[C@@H]32)[C@H]2OC(Cc3ccccc3)O[C@H]21.CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(c4ccccc4)O[C@@H]32)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The InChIKey is JSLTYZLPBWTWLV-AIOBVNJWSA-N. The full InChI is InChI=1S/C41H48F3N7O21P4S2.C33H42F3N7O21P4S2.C32H40F3N7O21P4S2.C31H34F5N7O11P2S2.C31H36F3N7O11P2S2/c1-77-17-14-45-35-30-36(49-39(48-35)78-16-13-41(42,43)44)51(22-46-30)38-34-32(67-29(69-34)19-24-10-6-3-7-11-24)26(65-38)21-63-74(56,57)71-76(60,61)72-75(58,59)70-73(54,55)62-20-25-31-33(37(64-25)50-15-12-27(52)47-40(50)53)68-28(66-31)18-23-8-4-2-5-9-23;1-69-12-9-37-27-22-28(41-31(40-27)70-11-8-33(34,35)36)43(16-38-22)29-24(46)23(45)18(58-29)14-56-65(48,49)62-67(52,53)64-68(54,55)63-66(50,51)57-15-19-25-26(30(59-19)42-10-7-20(44)39-32(42)47)61-21(60-25)13-17-5-3-2-4-6-17;1-68-12-9-36-25-20-26(40-30(39-25)69-11-8-32(33,34)35)42(15-37-20)27-22(45)21(44)17(57-27)13-55-64(47,48)61-66(51,52)63-67(53,54)62-65(49,50)56-14-18-23-24(60-29(59-23)16-5-3-2-4-6-16)28(58-18)41-10-7-19(43)38-31(41)46;1-57-15-13-37-24-21-25(42-27(41-24)58-14-12-30(32,33)34)43(17-38-21)26-23(54-29(45)40-19-10-6-3-7-11-19)22(53-28(44)39-18-8-4-2-5-9-18)20(52-26)16-51-56(49,50)31(35,36)55(46,47)48;1-55-15-13-35-25-22-26(40-28(39-25)56-14-12-31(32,33)34)41(17-36-22)27-24(52-30(43)38-20-10-6-3-7-11-20)23(51-29(42)37-19-8-4-2-5-9-19)21(50-27)16-49-54(47,48)18-53(44,45)46/h2-12,15,22,25-26,28-29,31-34,37-38H,13-14,16-21H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,45,48,49)(H,47,52,53);2-7,10,16,18-19,21,23-26,29-30,45-46H,8-9,11-15H2,1H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,37,40,41)(H,39,44,47);2-7,10,15,17-18,21-24,27-29,44-45H,8-9,11-14H2,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,36,39,40)(H,38,43,46);2-11,17,20,22-23,26H,12-16H2,1H3,(H,39,44)(H,40,45)(H,49,50)(H,37,41,42)(H2,46,47,48);2-11,17,21,23-24,27H,12-16,18H2,1H3,(H,37,42)(H,38,43)(H,47,48)(H,35,39,40)(H2,44,45,46)/t25-,26-,28?,29?,31-,32-,33-,34-,37-,38-;18-,19-,21?,23-,24-,25-,26-,29-,30-;17-,18-,21-,22-,23-,24-,27-,28-,29?;20-,22-,23-,26-;21-,23-,24-,27-/m11111/s1.
What are the key properties of [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid has a molecular weight of 5208.83 g/mol, XLogP of 23.23, 104 rotatable bonds, 34 hydrogen bond donors, and 105 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(3aR,4R,6R,6aR)-2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[difluoro-[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphonic acid;[hydroxy-[[(2R,3R,4R,5R)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 159010832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).