N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

C289H428F3N59O69P10 — CID 163857911

IUPACN-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
SMILESCOCCO[C@@H]1[C@H](C)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1n1cc2c(nc1=O)Nc1c(cccc1OCCCC(=O)C(F)(F)F)C2.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OCC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)COc4ccccc4)nc(NC(=O)COc4ccccc4)nc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OCC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C
InChIInChI=1S/C39H51N8O9P.C34H47F3N5O8P.C30H42N7O6P.C30H44N5O7P.C29H40N7O5P.C29H42N5O7P.C27H44N7O7P.C26H42N7O6P.C23H39N4O7P.C22H37N4O7P/c1-26(2)47(27(3)4)57(54-19-18-40-6)55-22-31-28(5)35(51-21-20-50-7)38(56-31)46-25-41-34-36(42-32(48)23-52-29-14-10-8-11-15-29)44-39(45-37(34)46)43-33(49)24-53-30-16-12-9-13-17-30;1-21(2)42(22(3)4)51(48-15-9-13-38)49-20-27-23(5)30(47-17-16-45-6)32(50-27)41-19-25-18-24-10-7-11-26(29(24)39-31(25)40-33(41)44)46-14-8-12-28(43)34(35,36)37;1-20(2)37(21(3)4)44(41-14-13-31-6)42-17-24-22(5)26(40-16-15-39-7)30(43-24)36-19-34-25-27(32-18-33-28(25)36)35-29(38)23-11-9-8-10-12-23;1-20(2)35(21(3)4)43(40-15-14-31-7)41-19-25-23(6)26(39-17-16-38-8)29(42-25)34-18-22(5)27(33-30(34)37)32-28(36)24-12-10-9-11-13-24;1-8-38-25-21(6)23(16-40-42(39-15-14-30-7)36(19(2)3)20(4)5)41-29(25)35-18-33-24-26(31-17-32-27(24)35)34-28(37)22-12-10-9-11-13-22;1-20(2)34(21(3)4)42(39-16-14-30-6)40-19-24-22(5)26(38-18-17-37-7)28(41-24)33-15-13-25(32-29(33)36)31-27(35)23-11-9-8-10-12-23;1-16(2)24(35)31-27-30-23-21(25(36)32-27)29-15-33(23)26-22(38-13-12-37-9)19(7)20(41-26)14-40-42(39-11-10-28-8)34(17(3)4)18(5)6;1-10-36-21-18(8)19(13-38-40(37-12-11-27-9)33(16(4)5)17(6)7)39-25(21)32-14-28-20-22(32)29-26(31-24(20)35)30-23(34)15(2)3;1-15(2)27(16(3)4)35(32-10-9-24-7)33-14-19-18(6)20(31-12-11-30-8)22(34-19)26-13-17(5)21(28)25-23(26)29;1-15(2)26(16(3)4)34(31-11-9-23-6)32-14-18-17(5)20(30-13-12-29-7)21(33-18)25-10-8-19(27)24-22(25)28/h8-17,25-28,31,35,38H,18-24H2,1-5,7H3,(H2,42,43,44,45,48,49);7,10-11,19,21-23,27,30,32H,8-9,12,14-18,20H2,1-6H3,(H,39,40,44);8-12,18-22,24,26,30H,13-17H2,1-5,7H3,(H,32,33,35,38);9-13,18,20-21,23,25-26,29H,14-17,19H2,1-6,8H3,(H,32,33,36,37);9-13,17-21,23,25,29H,8,14-16H2,1-6H3,(H,31,32,34,37);8-13,15,20-22,24,26,28H,14,16-19H2,1-5,7H3,(H,31,32,35,36);15-20,22,26H,10-14H2,1-7,9H3,(H2,30,31,32,35,36);14-19,21,25H,10-13H2,1-8H3,(H2,29,30,31,34,35);13,15-16,18-20,22H,9-12,14H2,1-6,8H3,(H,25,28,29);8,10,15-18,20-21H,9,11-14H2,1-5,7H3,(H,24,27,28)/t28-,31-,35-,38-,57?;23-,27-,30-,32-,51?;22-,24-,26-,30-,44?;23-,25-,26-,29-,43?;21-,23-,25-,29-,42?;22-,24-,26-,28-,42?;19-,20-,22-,26-,42?;18-,19-,21-,25-,40?;18-,19-,20-,22-,35?;17-,18-,20-,21-,34?/m1111111111/s1
InChIKeyOZYGOZUFBWZRMX-GWGYFFBASA-N
MW6199.68 g/mol
LogP43.68
Rot. Bonds161

About N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (PubChem CID 163857911) has the molecular formula C289H428F3N59O69P10 and a molecular weight of 6199.68 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
PubChem CID163857911
Molecular FormulaC289H428F3N59O69P10
Molecular Weight6199.68 g/mol
Exact Mass6195.91
IUPAC NameN-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
SMILESCOCCO[C@@H]1[C@H](C)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1n1cc2c(nc1=O)Nc1c(cccc1OCCCC(=O)C(F)(F)F)C2.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OCC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)COc4ccccc4)nc(NC(=O)COc4ccccc4)nc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OCC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C
InChIInChI=1S/C39H51N8O9P.C34H47F3N5O8P.C30H42N7O6P.C30H44N5O7P.C29H40N7O5P.C29H42N5O7P.C27H44N7O7P.C26H42N7O6P.C23H39N4O7P.C22H37N4O7P/c1-26(2)47(27(3)4)57(54-19-18-40-6)55-22-31-28(5)35(51-21-20-50-7)38(56-31)46-25-41-34-36(42-32(48)23-52-29-14-10-8-11-15-29)44-39(45-37(34)46)43-33(49)24-53-30-16-12-9-13-17-30;1-21(2)42(22(3)4)51(48-15-9-13-38)49-20-27-23(5)30(47-17-16-45-6)32(50-27)41-19-25-18-24-10-7-11-26(29(24)39-31(25)40-33(41)44)46-14-8-12-28(43)34(35,36)37;1-20(2)37(21(3)4)44(41-14-13-31-6)42-17-24-22(5)26(40-16-15-39-7)30(43-24)36-19-34-25-27(32-18-33-28(25)36)35-29(38)23-11-9-8-10-12-23;1-20(2)35(21(3)4)43(40-15-14-31-7)41-19-25-23(6)26(39-17-16-38-8)29(42-25)34-18-22(5)27(33-30(34)37)32-28(36)24-12-10-9-11-13-24;1-8-38-25-21(6)23(16-40-42(39-15-14-30-7)36(19(2)3)20(4)5)41-29(25)35-18-33-24-26(31-17-32-27(24)35)34-28(37)22-12-10-9-11-13-22;1-20(2)34(21(3)4)42(39-16-14-30-6)40-19-24-22(5)26(38-18-17-37-7)28(41-24)33-15-13-25(32-29(33)36)31-27(35)23-11-9-8-10-12-23;1-16(2)24(35)31-27-30-23-21(25(36)32-27)29-15-33(23)26-22(38-13-12-37-9)19(7)20(41-26)14-40-42(39-11-10-28-8)34(17(3)4)18(5)6;1-10-36-21-18(8)19(13-38-40(37-12-11-27-9)33(16(4)5)17(6)7)39-25(21)32-14-28-20-22(32)29-26(31-24(20)35)30-23(34)15(2)3;1-15(2)27(16(3)4)35(32-10-9-24-7)33-14-19-18(6)20(31-12-11-30-8)22(34-19)26-13-17(5)21(28)25-23(26)29;1-15(2)26(16(3)4)34(31-11-9-23-6)32-14-18-17(5)20(30-13-12-29-7)21(33-18)25-10-8-19(27)24-22(25)28/h8-17,25-28,31,35,38H,18-24H2,1-5,7H3,(H2,42,43,44,45,48,49);7,10-11,19,21-23,27,30,32H,8-9,12,14-18,20H2,1-6H3,(H,39,40,44);8-12,18-22,24,26,30H,13-17H2,1-5,7H3,(H,32,33,35,38);9-13,18,20-21,23,25-26,29H,14-17,19H2,1-6,8H3,(H,32,33,36,37);9-13,17-21,23,25,29H,8,14-16H2,1-6H3,(H,31,32,34,37);8-13,15,20-22,24,26,28H,14,16-19H2,1-5,7H3,(H,31,32,35,36);15-20,22,26H,10-14H2,1-7,9H3,(H2,30,31,32,35,36);14-19,21,25H,10-13H2,1-8H3,(H2,29,30,31,34,35);13,15-16,18-20,22H,9-12,14H2,1-6,8H3,(H,25,28,29);8,10,15-18,20-21H,9,11-14H2,1-5,7H3,(H,24,27,28)/t28-,31-,35-,38-,57?;23-,27-,30-,32-,51?;22-,24-,26-,30-,44?;23-,25-,26-,29-,43?;21-,23-,25-,29-,42?;22-,24-,26-,28-,42?;19-,20-,22-,26-,42?;18-,19-,21-,25-,40?;18-,19-,20-,22-,35?;17-,18-,20-,21-,34?/m1111111111/s1
InChIKeyOZYGOZUFBWZRMX-GWGYFFBASA-N
XLogP43.68
TPSA1300.39 Ų
H-Bond Donors13
H-Bond Acceptors107
Rotatable Bonds161
Heavy Atoms430
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006199.68
LogP ≤ 543.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 10107

Analyze N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (CID 163857911) is N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is COCCO[C@@H]1[C@H](C)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1n1cc2c(nc1=O)Nc1c(cccc1OCCCC(=O)C(F)(F)F)C2.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OCC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)COc4ccccc4)nc(NC(=O)COc4ccccc4)nc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OCC)[C@@H]1C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OCCOC)[C@@H]1C)N(C(C)C)C(C)C.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The InChIKey is OZYGOZUFBWZRMX-GWGYFFBASA-N. The full InChI is InChI=1S/C39H51N8O9P.C34H47F3N5O8P.C30H42N7O6P.C30H44N5O7P.C29H40N7O5P.C29H42N5O7P.C27H44N7O7P.C26H42N7O6P.C23H39N4O7P.C22H37N4O7P/c1-26(2)47(27(3)4)57(54-19-18-40-6)55-22-31-28(5)35(51-21-20-50-7)38(56-31)46-25-41-34-36(42-32(48)23-52-29-14-10-8-11-15-29)44-39(45-37(34)46)43-33(49)24-53-30-16-12-9-13-17-30;1-21(2)42(22(3)4)51(48-15-9-13-38)49-20-27-23(5)30(47-17-16-45-6)32(50-27)41-19-25-18-24-10-7-11-26(29(24)39-31(25)40-33(41)44)46-14-8-12-28(43)34(35,36)37;1-20(2)37(21(3)4)44(41-14-13-31-6)42-17-24-22(5)26(40-16-15-39-7)30(43-24)36-19-34-25-27(32-18-33-28(25)36)35-29(38)23-11-9-8-10-12-23;1-20(2)35(21(3)4)43(40-15-14-31-7)41-19-25-23(6)26(39-17-16-38-8)29(42-25)34-18-22(5)27(33-30(34)37)32-28(36)24-12-10-9-11-13-24;1-8-38-25-21(6)23(16-40-42(39-15-14-30-7)36(19(2)3)20(4)5)41-29(25)35-18-33-24-26(31-17-32-27(24)35)34-28(37)22-12-10-9-11-13-22;1-20(2)34(21(3)4)42(39-16-14-30-6)40-19-24-22(5)26(38-18-17-37-7)28(41-24)33-15-13-25(32-29(33)36)31-27(35)23-11-9-8-10-12-23;1-16(2)24(35)31-27-30-23-21(25(36)32-27)29-15-33(23)26-22(38-13-12-37-9)19(7)20(41-26)14-40-42(39-11-10-28-8)34(17(3)4)18(5)6;1-10-36-21-18(8)19(13-38-40(37-12-11-27-9)33(16(4)5)17(6)7)39-25(21)32-14-28-20-22(32)29-26(31-24(20)35)30-23(34)15(2)3;1-15(2)27(16(3)4)35(32-10-9-24-7)33-14-19-18(6)20(31-12-11-30-8)22(34-19)26-13-17(5)21(28)25-23(26)29;1-15(2)26(16(3)4)34(31-11-9-23-6)32-14-18-17(5)20(30-13-12-29-7)21(33-18)25-10-8-19(27)24-22(25)28/h8-17,25-28,31,35,38H,18-24H2,1-5,7H3,(H2,42,43,44,45,48,49);7,10-11,19,21-23,27,30,32H,8-9,12,14-18,20H2,1-6H3,(H,39,40,44);8-12,18-22,24,26,30H,13-17H2,1-5,7H3,(H,32,33,35,38);9-13,18,20-21,23,25-26,29H,14-17,19H2,1-6,8H3,(H,32,33,36,37);9-13,17-21,23,25,29H,8,14-16H2,1-6H3,(H,31,32,34,37);8-13,15,20-22,24,26,28H,14,16-19H2,1-5,7H3,(H,31,32,35,36);15-20,22,26H,10-14H2,1-7,9H3,(H2,30,31,32,35,36);14-19,21,25H,10-13H2,1-8H3,(H2,29,30,31,34,35);13,15-16,18-20,22H,9-12,14H2,1-6,8H3,(H,25,28,29);8,10,15-18,20-21H,9,11-14H2,1-5,7H3,(H,24,27,28)/t28-,31-,35-,38-,57?;23-,27-,30-,32-,51?;22-,24-,26-,30-,44?;23-,25-,26-,29-,43?;21-,23-,25-,29-,42?;22-,24-,26-,28-,42?;19-,20-,22-,26-,42?;18-,19-,21-,25-,40?;18-,19-,20-,22-,35?;17-,18-,20-,21-,34?/m1111111111/s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile has a molecular weight of 6199.68 g/mol, XLogP of 43.68, 161 rotatable bonds, 13 hydrogen bond donors, and 107 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-2-[(2-phenoxyacetyl)amino]purin-6-yl]-2-phenoxyacetamide;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]purin-6-yl]benzamide;1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;3-[[di(propan-2-yl)amino]-[[(2S,3R,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-[2-oxo-9-(5,5,5-trifluoro-4-oxopentoxy)-5,10-dihydropyrimido[4,5-b]quinolin-3-yl]oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 163857911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).