1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane

C294H361ClF5N61O81P3S8Si+ — CID 167625024

About 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane

1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane (PubChem CID 167625024) has the molecular formula C294H361ClF5N61O81P3S8Si+ and a molecular weight of 6553.46 g/mol. Its IUPAC name is 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane.

Molecular Properties

• Compound Name: 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane
• PubChem CID: 167625024
• Molecular Formula: C294H361ClF5N61O81P3S8Si+
• Molecular Weight: 6553.46 g/mol
• Exact Mass: 6548.24
• IUPAC Name: 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane
• SMILES: C1CCOC1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7cncnc76)O[C@@H]5CNS(=O)(=O)O[C@@H]3C4)c(=O)[nH]2)cc1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)C[C@H]3OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O[P+](=O)O)c(=O)[nH]2)cc1.CC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4CN(C)C(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)OC(C)(C)C)C(C)C)cc4)nc32)O1.CC[C@@H]1C[C@@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](F)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4CN(C)C(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)cc4)nc32)O1.CC[C@@H]1C[C@@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4CN(C)C(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)cc4)nc32)O1.CP(=O)(Cl)Oc1ccccc1.C[C@H]1[C@@H](F)[C@H](n2cnc3cncnc32)O[C@@H]1CNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=c1ssc2ccccc12
• InChI: InChI=1S/C59H79FN12O14SSi.C53H65FN12O14S.C52H62FN12O17PS.C52H62FN12O16PS2.C43H55N7O10.C17H17FN6O6S.C7H8ClO2P.C7H4OS2.C4H8O/c1-14-38-24-43(85-87(79,80)65-27-44-48(86-88(12,13)59(8,9)10)46(60)55(83-44)71-31-63-41-26-61-30-62-49(41)71)54(82-38)72-32-64-47-50(72)67-56(69-53(47)77)68-51(75)39-18-16-15-17-37(39)28-70(11)57(78)81-29-36-21-19-35(20-22-36)23-42(73)34(4)66-52(76)40(33(2)3)25-45(74)84-58(5,6)7;1-9-33-19-38(80-81(74,75)59-22-39-43(69)41(54)50(78-39)65-26-57-36-21-55-25-56-44(36)65)49(77-33)66-27-58-42-45(66)61-51(63-48(42)72)62-46(70)34-13-11-10-12-32(34)23-64(8)52(73)76-24-31-16-14-30(15-17-31)18-37(67)29(4)60-47(71)35(28(2)3)20-40(68)79-53(5,6)7;1-27(2)34(18-39(68)80-52(4,5)6)46(70)59-28(3)36(67)16-29-12-14-30(15-13-29)23-77-51(72)63(7)21-31-10-8-9-11-33(31)45(69)61-50-60-44-41(47(71)62-50)57-26-65(44)48-37(17-32(22-66)78-48)82-84(75,76)58-20-38-42(81-83(73)74)40(53)49(79-38)64-25-56-35-19-54-24-55-43(35)64;1-27(2)34(18-39(67)79-52(4,5)6)46(69)59-28(3)36(66)16-29-12-14-30(15-13-29)22-75-51(71)63(7)21-31-10-8-9-11-33(31)45(68)61-50-60-44-41(47(70)62-50)57-26-65(44)48-37-17-32(77-48)23-76-82(72,83)80-42-38(20-58-84(73,74)81-37)78-49(40(42)53)64-25-56-35-19-54-24-55-43(35)64;1-9-29-19-33(52)40(59-29)50-23-44-35-36(50)46-41(48-39(35)56)47-37(54)30-13-11-10-12-28(30)21-49(8)42(57)58-22-27-16-14-26(15-17-27)18-32(51)25(4)45-38(55)31(24(2)3)20-34(53)60-43(5,6)7;1-10-14(7-22-31(27,28)30-12-4-2-11(3-5-12)24(25)26)29-17(15(10)18)23-9-21-13-6-19-8-20-16(13)23;1-11(8,9)10-7-5-3-2-4-6-7;8-7-5-3-1-2-4-6(5)9-10-7;1-2-4-5-3-1/h15-22,26,30-34,38,40,43-44,46,48,54-55,65H,14,23-25,27-29H2,1-13H3,(H,66,76)(H2,67,68,69,75,77);10-17,21,25-29,33,35,38-39,41,43,49-50,59,69H,9,18-20,22-24H2,1-8H3,(H,60,71)(H2,61,62,63,70,72);8-15,19,24-28,32,34,37-38,40,42,48-49,58,66H,16-18,20-23H2,1-7H3,(H3-,59,60,61,62,69,70,71,73,74);8-15,19,24-28,32,34,37-38,40,42,48-49,58H,16-18,20-23H2,1-7H3,(H,59,69)(H,72,83)(H2,60,61,62,68,70);10-17,23-25,29,31,33,40,52H,9,18-22H2,1-8H3,(H,45,55)(H2,46,47,48,54,56);2-6,8-10,14-15,17,22H,7H2,1H3;2-6H,1H3;1-4H;1-4H2/p+1/t34-,38+,40-,43+,44+,46+,48+,54+,55+;29-,33+,35-,38+,39+,41+,43+,49+,50+;28-,32-,34-,37+,38+,40+,42+,48+,49+;28-,32-,34-,37+,38+,40+,42+,48+,49+,82?;25-,29+,31?,33+,40+;10-,14-,15-,17-;;;/m000001.../s1
• InChIKey: AYMZTWYPBZVXRZ-QUSSKYFASA-O
• XLogP: 31.19
• TPSA: 1811.58 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 117
• Rotatable Bonds: 111
• Heavy Atoms: 454
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6553.46
LogP ≤ 5	31.19
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	117

Frequently Asked Questions

What is the IUPAC name of 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane?

The IUPAC name of 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane (CID 167625024) is 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane.

What is the SMILES notation for 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane?

The canonical SMILES for 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane is C1CCOC1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7cncnc76)O[C@@H]5CNS(=O)(=O)O[C@@H]3C4)c(=O)[nH]2)cc1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)C[C@H]3OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O[P+](=O)O)c(=O)[nH]2)cc1.CC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4CN(C)C(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)OC(C)(C)C)C(C)C)cc4)nc32)O1.CC[C@@H]1C[C@@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](F)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4CN(C)C(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)cc4)nc32)O1.CC[C@@H]1C[C@@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4CN(C)C(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)cc4)nc32)O1.CP(=O)(Cl)Oc1ccccc1.C[C@H]1[C@@H](F)[C@H](n2cnc3cncnc32)O[C@@H]1CNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=c1ssc2ccccc12.

What is the InChIKey of 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane?

The InChIKey is AYMZTWYPBZVXRZ-QUSSKYFASA-O. The full InChI is InChI=1S/C59H79FN12O14SSi.C53H65FN12O14S.C52H62FN12O17PS.C52H62FN12O16PS2.C43H55N7O10.C17H17FN6O6S.C7H8ClO2P.C7H4OS2.C4H8O/c1-14-38-24-43(85-87(79,80)65-27-44-48(86-88(12,13)59(8,9)10)46(60)55(83-44)71-31-63-41-26-61-30-62-49(41)71)54(82-38)72-32-64-47-50(72)67-56(69-53(47)77)68-51(75)39-18-16-15-17-37(39)28-70(11)57(78)81-29-36-21-19-35(20-22-36)23-42(73)34(4)66-52(76)40(33(2)3)25-45(74)84-58(5,6)7;1-9-33-19-38(80-81(74,75)59-22-39-43(69)41(54)50(78-39)65-26-57-36-21-55-25-56-44(36)65)49(77-33)66-27-58-42-45(66)61-51(63-48(42)72)62-46(70)34-13-11-10-12-32(34)23-64(8)52(73)76-24-31-16-14-30(15-17-31)18-37(67)29(4)60-47(71)35(28(2)3)20-40(68)79-53(5,6)7;1-27(2)34(18-39(68)80-52(4,5)6)46(70)59-28(3)36(67)16-29-12-14-30(15-13-29)23-77-51(72)63(7)21-31-10-8-9-11-33(31)45(69)61-50-60-44-41(47(71)62-50)57-26-65(44)48-37(17-32(22-66)78-48)82-84(75,76)58-20-38-42(81-83(73)74)40(53)49(79-38)64-25-56-35-19-54-24-55-43(35)64;1-27(2)34(18-39(67)79-52(4,5)6)46(69)59-28(3)36(66)16-29-12-14-30(15-13-29)22-75-51(71)63(7)21-31-10-8-9-11-33(31)45(68)61-50-60-44-41(47(70)62-50)57-26-65(44)48-37-17-32(77-48)23-76-82(72,83)80-42-38(20-58-84(73,74)81-37)78-49(40(42)53)64-25-56-35-19-54-24-55-43(35)64;1-9-29-19-33(52)40(59-29)50-23-44-35-36(50)46-41(48-39(35)56)47-37(54)30-13-11-10-12-28(30)21-49(8)42(57)58-22-27-16-14-26(15-17-27)18-32(51)25(4)45-38(55)31(24(2)3)20-34(53)60-43(5,6)7;1-10-14(7-22-31(27,28)30-12-4-2-11(3-5-12)24(25)26)29-17(15(10)18)23-9-21-13-6-19-8-20-16(13)23;1-11(8,9)10-7-5-3-2-4-6-7;8-7-5-3-1-2-4-6(5)9-10-7;1-2-4-5-3-1/h15-22,26,30-34,38,40,43-44,46,48,54-55,65H,14,23-25,27-29H2,1-13H3,(H,66,76)(H2,67,68,69,75,77);10-17,21,25-29,33,35,38-39,41,43,49-50,59,69H,9,18-20,22-24H2,1-8H3,(H,60,71)(H2,61,62,63,70,72);8-15,19,24-28,32,34,37-38,40,42,48-49,58,66H,16-18,20-23H2,1-7H3,(H3-,59,60,61,62,69,70,71,73,74);8-15,19,24-28,32,34,37-38,40,42,48-49,58H,16-18,20-23H2,1-7H3,(H,59,69)(H,72,83)(H2,60,61,62,68,70);10-17,23-25,29,31,33,40,52H,9,18-22H2,1-8H3,(H,45,55)(H2,46,47,48,54,56);2-6,8-10,14-15,17,22H,7H2,1H3;2-6H,1H3;1-4H;1-4H2/p+1/t34-,38+,40-,43+,44+,46+,48+,54+,55+;29-,33+,35-,38+,39+,41+,43+,49+,50+;28-,32-,34-,37+,38+,40+,42+,48+,49+;28-,32-,34-,37+,38+,40+,42+,48+,49+,82?;25-,29+,31?,33+,40+;10-,14-,15-,17-;;;/m000001.../s1.

What are the key properties of 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane?

1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane has a molecular weight of 6553.46 g/mol, XLogP of 31.19, 111 rotatable bonds, 25 hydrogen bond donors, and 117 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-benzodithiol-3-one;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-3-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-purin-9-yloxolan-2-yl]methylsulfamoyloxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(2R,3R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;tert-butyl (3S)-3-[[(2S)-4-[4-[[[2-[[9-[(1R,6R,8R,9R,10R,15S,17R)-9-fluoro-12-hydroxy-3,3-dioxo-8-purin-9-yl-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl-methylcarbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;[chloro(methyl)phosphoryl]oxybenzene;[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium;(4-nitrophenyl) N-[[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methyl]sulfamate;oxolane is sourced from PubChem (CID 167625024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).