[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid

C128H193F2N27O93P12 — CID 157056231

IUPAC[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2O)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]3OC(C)(C)OC23)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC1(C)OC2[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3OC([C@H](O)CO)[C@@H](O)[C@H](O)C3O)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1F.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O
InChIInChI=1S/C28H41N5O17P2.C25H36FN5O16P2.C21H32N4O16P2.C19H30N4O15P2.C18H27FN4O15P2.C17H27N5O14P2/c1-12-13(2)21(44-16(5)36)27(46-20(12)17(43-15(4)35)8-41-14(3)34)49-52(39,40)50-51(37,38)42-9-18-22-23(48-28(6,7)47-22)26(45-18)33-11-32-19-24(29)30-10-31-25(19)33;1-10-11(2)21(43-14(5)34)25(45-20(10)16(42-13(4)33)6-40-12(3)32)46-49(38,39)47-48(36,37)41-7-15-19(35)17(26)24(44-15)31-9-30-18-22(27)28-8-29-23(18)31;1-21(2)38-16-10(36-19(17(16)39-21)25-7-24-11-8(22)3-4-23-18(11)25)6-35-42(31,32)41-43(33,34)40-20-14(30)12(28)13(29)15(37-20)9(27)5-26;20-7-1-2-21-17-10(7)22-5-23(17)18-14(29)11(26)9(36-18)4-35-39(31,32)6-40(33,34)38-19-15(30)12(27)13(28)16(37-19)8(25)3-24;19-9-11(26)8(35-17(9)23-5-22-10-6(20)1-2-21-16(10)23)4-34-39(30,31)38-40(32,33)37-18-14(29)12(27)13(28)15(36-18)7(25)3-24;18-14-8-15(20-3-19-14)22(4-21-8)16-12(27)10(25)7(34-16)2-33-37(29,30)5-38(31,32)36-17-13(28)11(26)9(24)6(1-23)35-17/h10-13,17-18,20-23,26-27H,8-9H2,1-7H3,(H,37,38)(H,39,40)(H2,29,30,31);8-11,15-17,19-21,24-25,35H,6-7H2,1-5H3,(H,36,37)(H,38,39)(H2,27,28,29);3-4,7,9-10,12-17,19-20,26-30H,5-6H2,1-2H3,(H2,22,23)(H,31,32)(H,33,34);1-2,5,8-9,11-16,18-19,24-30H,3-4,6H2,(H2,20,21)(H,31,32)(H,33,34);1-2,5,7-9,11-15,17-18,24-29H,3-4H2,(H2,20,21)(H,30,31)(H,32,33);3-4,6-7,9-13,16-17,23-28H,1-2,5H2,(H,29,30)(H,31,32)(H2,18,19,20)/t12-,13-,17+,18+,20?,21?,22?,23-,26+,27-;10-,11-,15+,16+,17-,19?,20?,21?,24+,25-;9-,10-,12+,13+,14?,15?,16?,17+,19-,20+;8-,9-,11?,12+,13+,14+,15?,16?,18-,19?;7-,8-,9+,11?,12+,13+,14?,15?,17-,18+;6?,7-,9-,10?,11+,12+,13?,16-,17?/m001111/s1
InChIKeyAAUCUGOTDFECLA-XLVPZMRLSA-N
MW4007.73 g/mol
LogP-10.61
Rot. Bonds65

About [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid

[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid (PubChem CID 157056231) has the molecular formula C128H193F2N27O93P12 and a molecular weight of 4007.73 g/mol. Its IUPAC name is [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid
PubChem CID157056231
Molecular FormulaC128H193F2N27O93P12
Molecular Weight4007.73 g/mol
Exact Mass4005.80
IUPAC Name[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2O)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]3OC(C)(C)OC23)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC1(C)OC2[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3OC([C@H](O)CO)[C@@H](O)[C@H](O)C3O)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1F.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O
InChIInChI=1S/C28H41N5O17P2.C25H36FN5O16P2.C21H32N4O16P2.C19H30N4O15P2.C18H27FN4O15P2.C17H27N5O14P2/c1-12-13(2)21(44-16(5)36)27(46-20(12)17(43-15(4)35)8-41-14(3)34)49-52(39,40)50-51(37,38)42-9-18-22-23(48-28(6,7)47-22)26(45-18)33-11-32-19-24(29)30-10-31-25(19)33;1-10-11(2)21(43-14(5)34)25(45-20(10)16(42-13(4)33)6-40-12(3)32)46-49(38,39)47-48(36,37)41-7-15-19(35)17(26)24(44-15)31-9-30-18-22(27)28-8-29-23(18)31;1-21(2)38-16-10(36-19(17(16)39-21)25-7-24-11-8(22)3-4-23-18(11)25)6-35-42(31,32)41-43(33,34)40-20-14(30)12(28)13(29)15(37-20)9(27)5-26;20-7-1-2-21-17-10(7)22-5-23(17)18-14(29)11(26)9(36-18)4-35-39(31,32)6-40(33,34)38-19-15(30)12(27)13(28)16(37-19)8(25)3-24;19-9-11(26)8(35-17(9)23-5-22-10-6(20)1-2-21-16(10)23)4-34-39(30,31)38-40(32,33)37-18-14(29)12(27)13(28)15(36-18)7(25)3-24;18-14-8-15(20-3-19-14)22(4-21-8)16-12(27)10(25)7(34-16)2-33-37(29,30)5-38(31,32)36-17-13(28)11(26)9(24)6(1-23)35-17/h10-13,17-18,20-23,26-27H,8-9H2,1-7H3,(H,37,38)(H,39,40)(H2,29,30,31);8-11,15-17,19-21,24-25,35H,6-7H2,1-5H3,(H,36,37)(H,38,39)(H2,27,28,29);3-4,7,9-10,12-17,19-20,26-30H,5-6H2,1-2H3,(H2,22,23)(H,31,32)(H,33,34);1-2,5,8-9,11-16,18-19,24-30H,3-4,6H2,(H2,20,21)(H,31,32)(H,33,34);1-2,5,7-9,11-15,17-18,24-29H,3-4H2,(H2,20,21)(H,30,31)(H,32,33);3-4,6-7,9-13,16-17,23-28H,1-2,5H2,(H,29,30)(H,31,32)(H2,18,19,20)/t12-,13-,17+,18+,20?,21?,22?,23-,26+,27-;10-,11-,15+,16+,17-,19?,20?,21?,24+,25-;9-,10-,12+,13+,14?,15?,16?,17+,19-,20+;8-,9-,11?,12+,13+,14+,15?,16?,18-,19?;7-,8-,9+,11?,12+,13+,14?,15?,17-,18+;6?,7-,9-,10?,11+,12+,13?,16-,17?/m001111/s1
InChIKeyAAUCUGOTDFECLA-XLVPZMRLSA-N
XLogP-10.61
TPSA1785.56 Ų
H-Bond Donors43
H-Bond Acceptors108
Rotatable Bonds65
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004007.73
LogP ≤ 5-10.61
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 10108

Analyze [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid (CID 157056231) is [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid is CC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2O)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]3OC(C)(C)OC23)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC1(C)OC2[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3OC([C@H](O)CO)[C@@H](O)[C@H](O)C3O)O[C@@H](n3cnc4c(N)ccnc43)[C@H]2O1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1F.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OC2OC(CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.
What is the InChIKey of [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid?
The InChIKey is AAUCUGOTDFECLA-XLVPZMRLSA-N. The full InChI is InChI=1S/C28H41N5O17P2.C25H36FN5O16P2.C21H32N4O16P2.C19H30N4O15P2.C18H27FN4O15P2.C17H27N5O14P2/c1-12-13(2)21(44-16(5)36)27(46-20(12)17(43-15(4)35)8-41-14(3)34)49-52(39,40)50-51(37,38)42-9-18-22-23(48-28(6,7)47-22)26(45-18)33-11-32-19-24(29)30-10-31-25(19)33;1-10-11(2)21(43-14(5)34)25(45-20(10)16(42-13(4)33)6-40-12(3)32)46-49(38,39)47-48(36,37)41-7-15-19(35)17(26)24(44-15)31-9-30-18-22(27)28-8-29-23(18)31;1-21(2)38-16-10(36-19(17(16)39-21)25-7-24-11-8(22)3-4-23-18(11)25)6-35-42(31,32)41-43(33,34)40-20-14(30)12(28)13(29)15(37-20)9(27)5-26;20-7-1-2-21-17-10(7)22-5-23(17)18-14(29)11(26)9(36-18)4-35-39(31,32)6-40(33,34)38-19-15(30)12(27)13(28)16(37-19)8(25)3-24;19-9-11(26)8(35-17(9)23-5-22-10-6(20)1-2-21-16(10)23)4-34-39(30,31)38-40(32,33)37-18-14(29)12(27)13(28)15(36-18)7(25)3-24;18-14-8-15(20-3-19-14)22(4-21-8)16-12(27)10(25)7(34-16)2-33-37(29,30)5-38(31,32)36-17-13(28)11(26)9(24)6(1-23)35-17/h10-13,17-18,20-23,26-27H,8-9H2,1-7H3,(H,37,38)(H,39,40)(H2,29,30,31);8-11,15-17,19-21,24-25,35H,6-7H2,1-5H3,(H,36,37)(H,38,39)(H2,27,28,29);3-4,7,9-10,12-17,19-20,26-30H,5-6H2,1-2H3,(H2,22,23)(H,31,32)(H,33,34);1-2,5,8-9,11-16,18-19,24-30H,3-4,6H2,(H2,20,21)(H,31,32)(H,33,34);1-2,5,7-9,11-15,17-18,24-29H,3-4H2,(H2,20,21)(H,30,31)(H,32,33);3-4,6-7,9-13,16-17,23-28H,1-2,5H2,(H,29,30)(H,31,32)(H2,18,19,20)/t12-,13-,17+,18+,20?,21?,22?,23-,26+,27-;10-,11-,15+,16+,17-,19?,20?,21?,24+,25-;9-,10-,12+,13+,14?,15?,16?,17+,19-,20+;8-,9-,11?,12+,13+,14+,15?,16?,18-,19?;7-,8-,9+,11?,12+,13+,14?,15?,17-,18+;6?,7-,9-,10?,11+,12+,13?,16-,17?/m001111/s1.
What are the key properties of [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid?
[[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid has a molecular weight of 4007.73 g/mol, XLogP of -10.61, 65 rotatable bonds, 43 hydrogen bond donors, and 108 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,6R)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R)-2-[(3S,4S,6S)-6-[[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid;[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 157056231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).