1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one

C236H323N55O46S5 — CID 160877599

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)CC2OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)S(C)(=O)=O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)CC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2[C@@H]1OC(CN(C)CCCCC(=O)Cc2cccc3c2CCCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)CCCCC(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H37N5O4.C28H38N4O6S.C27H35N5O4.C26H36N8O6.C26H38N8O5.C26H37N7O6S.C25H34N6O6S.C25H34N6O5S.C25H34N6O4S/c1-18-24-27(30-16-29-18)33(17-31-24)28-26(36)25(35)23(37-28)15-32(2)13-6-5-11-21(34)14-20-10-7-9-19-8-3-4-12-22(19)20;1-28(2,3)19-10-8-18(9-11-19)15-20(33)7-5-4-6-14-39(36,37)16-22-24(34)25(35)27(38-22)32-17-31-23-21(29)12-13-30-26(23)32;1-17-23-26(29-15-28-17)32(16-30-23)27-25(35)24(34)22(36-27)14-31(2)11-7-6-10-20(33)12-19-13-21(19)18-8-4-3-5-9-18;1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-6-8-17(9-7-16)31-25(36)29-11-5-13-32(40(4,37)38)14-19-21(34)22(35)24(39-19)33-15-30-20-18(27)10-12-28-23(20)33;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-38(35,36)13-18-20(32)21(33)23(37-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-37(35)13-18-20(32)21(33)23(36-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-36-13-18-20(32)21(33)23(35-18)31-14-29-19-17(26)9-11-27-22(19)31/h7,9-10,16-17,23,25-26,28,35-36H,3-6,8,11-15H2,1-2H3;8-13,17,22,24-25,27,34-35H,4-7,14-16H2,1-3H3,(H2,29,30);3-5,8-9,15-16,19,21-22,24-25,27,34-35H,6-7,10-14H2,1-2H3;6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38);6-10,12,15,19,21-22,24,34-35H,5,11,13-14H2,1-4H3,(H2,27,28)(H2,29,31,36);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34)/t23?,25-,26-,28-;22-,24-,25-,27-;19-,21+,22-,24-,25-,27-;18?,20-,21-,24-;18?,20-,21-,24?;19-,21-,22-,24-;18-,20-,21-,23-;18-,20-,21-,23-,37?;18-,20-,21-,23-/m111101111/s1
InChIKeySMPJGGBBZLMYQG-WZSODZTGSA-N
MW4826.85 g/mol
LogP17.57
Rot. Bonds87

About 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one (PubChem CID 160877599) has the molecular formula C236H323N55O46S5 and a molecular weight of 4826.85 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
PubChem CID160877599
Molecular FormulaC236H323N55O46S5
Molecular Weight4826.85 g/mol
Exact Mass4823.32
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)CC2OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)S(C)(=O)=O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)CC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2[C@@H]1OC(CN(C)CCCCC(=O)Cc2cccc3c2CCCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)CCCCC(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H37N5O4.C28H38N4O6S.C27H35N5O4.C26H36N8O6.C26H38N8O5.C26H37N7O6S.C25H34N6O6S.C25H34N6O5S.C25H34N6O4S/c1-18-24-27(30-16-29-18)33(17-31-24)28-26(36)25(35)23(37-28)15-32(2)13-6-5-11-21(34)14-20-10-7-9-19-8-3-4-12-22(19)20;1-28(2,3)19-10-8-18(9-11-19)15-20(33)7-5-4-6-14-39(36,37)16-22-24(34)25(35)27(38-22)32-17-31-23-21(29)12-13-30-26(23)32;1-17-23-26(29-15-28-17)32(16-30-23)27-25(35)24(34)22(36-27)14-31(2)11-7-6-10-20(33)12-19-13-21(19)18-8-4-3-5-9-18;1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-6-8-17(9-7-16)31-25(36)29-11-5-13-32(40(4,37)38)14-19-21(34)22(35)24(39-19)33-15-30-20-18(27)10-12-28-23(20)33;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-38(35,36)13-18-20(32)21(33)23(37-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-37(35)13-18-20(32)21(33)23(36-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-36-13-18-20(32)21(33)23(35-18)31-14-29-19-17(26)9-11-27-22(19)31/h7,9-10,16-17,23,25-26,28,35-36H,3-6,8,11-15H2,1-2H3;8-13,17,22,24-25,27,34-35H,4-7,14-16H2,1-3H3,(H2,29,30);3-5,8-9,15-16,19,21-22,24-25,27,34-35H,6-7,10-14H2,1-2H3;6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38);6-10,12,15,19,21-22,24,34-35H,5,11,13-14H2,1-4H3,(H2,27,28)(H2,29,31,36);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34)/t23?,25-,26-,28-;22-,24-,25-,27-;19-,21+,22-,24-,25-,27-;18?,20-,21-,24-;18?,20-,21-,24?;19-,21-,22-,24-;18-,20-,21-,23-;18-,20-,21-,23-,37?;18-,20-,21-,23-/m111101111/s1
InChIKeySMPJGGBBZLMYQG-WZSODZTGSA-N
XLogP17.57
TPSA1437.51 Ų
H-Bond Donors38
H-Bond Acceptors89
Rotatable Bonds87
Heavy Atoms342
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004826.85
LogP ≤ 517.57
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1089

Analyze 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one (CID 160877599) is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one is CC(C)(C)c1ccc(CC(=O)CCCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)CC2OC(n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)S(C)(=O)=O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CCCCOC(=O)c1ccc(NC(=O)NCCCN(C)CC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ncnc2c1ncn2[C@@H]1OC(CN(C)CCCCC(=O)Cc2cccc3c2CCCC3)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)CCCCC(=O)C[C@@H]2C[C@H]2c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one?
The InChIKey is SMPJGGBBZLMYQG-WZSODZTGSA-N. The full InChI is InChI=1S/C28H37N5O4.C28H38N4O6S.C27H35N5O4.C26H36N8O6.C26H38N8O5.C26H37N7O6S.C25H34N6O6S.C25H34N6O5S.C25H34N6O4S/c1-18-24-27(30-16-29-18)33(17-31-24)28-26(36)25(35)23(37-28)15-32(2)13-6-5-11-21(34)14-20-10-7-9-19-8-3-4-12-22(19)20;1-28(2,3)19-10-8-18(9-11-19)15-20(33)7-5-4-6-14-39(36,37)16-22-24(34)25(35)27(38-22)32-17-31-23-21(29)12-13-30-26(23)32;1-17-23-26(29-15-28-17)32(16-30-23)27-25(35)24(34)22(36-27)14-31(2)11-7-6-10-20(33)12-19-13-21(19)18-8-4-3-5-9-18;1-3-4-12-39-25(37)16-6-8-17(9-7-16)32-26(38)28-10-5-11-33(2)13-18-20(35)21(36)24(40-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34;1-26(2,3)16-6-8-17(9-7-16)31-25(36)29-11-5-13-32(40(4,37)38)14-19-21(34)22(35)24(39-19)33-15-30-20-18(27)10-12-28-23(20)33;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-38(35,36)13-18-20(32)21(33)23(37-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-37(35)13-18-20(32)21(33)23(36-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-36-13-18-20(32)21(33)23(35-18)31-14-29-19-17(26)9-11-27-22(19)31/h7,9-10,16-17,23,25-26,28,35-36H,3-6,8,11-15H2,1-2H3;8-13,17,22,24-25,27,34-35H,4-7,14-16H2,1-3H3,(H2,29,30);3-5,8-9,15-16,19,21-22,24-25,27,34-35H,6-7,10-14H2,1-2H3;6-9,14-15,18,20-21,24,35-36H,3-5,10-13H2,1-2H3,(H2,27,29,30)(H2,28,32,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38);6-10,12,15,19,21-22,24,34-35H,5,11,13-14H2,1-4H3,(H2,27,28)(H2,29,31,36);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34)/t23?,25-,26-,28-;22-,24-,25-,27-;19-,21+,22-,24-,25-,27-;18?,20-,21-,24-;18?,20-,21-,24?;19-,21-,22-,24-;18-,20-,21-,23-;18-,20-,21-,23-,37?;18-,20-,21-,23-/m111101111/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one?
1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one has a molecular weight of 4826.85 g/mol, XLogP of 17.57, 87 rotatable bonds, 38 hydrogen bond donors, and 89 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;7-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-(4-tert-butylphenyl)heptan-2-one;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea;butyl 4-[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate;6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-[(1S,2R)-2-phenylcyclopropyl]hexan-2-one;6-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl-methylamino]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)hexan-2-one is sourced from PubChem (CID 160877599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).