propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate

C213H251F10N35O70P8 — CID 160576116

IUPACpropan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(C)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(O)(C#CCF)[C@H]1O
InChIInChI=1S/C28H32F2N3O9P.C27H31F2N4O9P.2C27H32FN4O9P.2C26H31FN5O9P.2C26H31FN5O8P/c1-16(2)40-26(36)17(3)15-43(38,42-19-9-6-5-7-10-19)39-14-21-23(34)28(37,11-8-12-29)27(41-21)33-13-20(30)22-24(33)31-18(4)32-25(22)35;1-15(2)40-24(36)16(3)14-43(38,42-17-8-5-4-6-9-17)39-13-19-21(34)27(37,10-7-11-28)25(41-19)33-12-18(29)20-22(33)31-26(30)32-23(20)35;2*1-16(2)39-24(35)17(3)15-42(37,41-18-8-5-4-6-9-18)38-14-20-21(33)27(36,11-7-12-28)25(40-20)32-13-10-19-22(32)30-26(29)31-23(19)34;2*1-15(2)39-23(35)16(3)13-42(37,41-17-8-5-4-6-9-17)38-12-18-20(33)26(36,10-7-11-27)24(40-18)32-14-29-19-21(32)30-25(28)31-22(19)34;2*1-16(2)38-23(34)17(3)14-41(36,40-18-8-5-4-6-9-18)37-13-20-21(33)26(35,10-7-11-27)24(39-20)32-15-30-19-12-29-25(28)31-22(19)32/h5-7,9-10,13,16-17,21,23,27,34,37H,12,14-15H2,1-4H3,(H,31,32,35);4-6,8-9,12,15-16,19,21,25,34,37H,11,13-14H2,1-3H3,(H3,30,31,32,35);2*4-6,8-10,13,16-17,20-21,25,33,36H,12,14-15H2,1-3H3,(H3,29,30,31,34);2*4-6,8-9,14-16,18,20,24,33,36H,11-13H2,1-3H3,(H3,28,30,31,34);2*4-6,8-9,12,15-17,20-21,24,33,35H,11,13-14H2,1-3H3,(H2,28,29,31)/t17-,21-,23+,27-,28?,43+;16-,19-,21+,25-,27?,43+;2*17-,20-,21+,25-,27?,42+;2*16-,18-,20+,24-,26?,42+;2*17-,20-,21+,24-,26?,41+/m11111111/s1/i14D2;;14D2;;12D2;;13D2;
InChIKeyRBECCASWWAWAAY-MUXURHSRSA-N
MW4867.35 g/mol
LogP17.16
Rot. Bonds80

About propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 160576116) has the molecular formula C213H251F10N35O70P8 and a molecular weight of 4867.35 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
PubChem CID160576116
Molecular FormulaC213H251F10N35O70P8
Molecular Weight4867.35 g/mol
Exact Mass4864.54
IUPAC Namepropan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(C)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(O)(C#CCF)[C@H]1O
InChIInChI=1S/C28H32F2N3O9P.C27H31F2N4O9P.2C27H32FN4O9P.2C26H31FN5O9P.2C26H31FN5O8P/c1-16(2)40-26(36)17(3)15-43(38,42-19-9-6-5-7-10-19)39-14-21-23(34)28(37,11-8-12-29)27(41-21)33-13-20(30)22-24(33)31-18(4)32-25(22)35;1-15(2)40-24(36)16(3)14-43(38,42-17-8-5-4-6-9-17)39-13-19-21(34)27(37,10-7-11-28)25(41-19)33-12-18(29)20-22(33)31-26(30)32-23(20)35;2*1-16(2)39-24(35)17(3)15-42(37,41-18-8-5-4-6-9-18)38-14-20-21(33)27(36,11-7-12-28)25(40-20)32-13-10-19-22(32)30-26(29)31-23(19)34;2*1-15(2)39-23(35)16(3)13-42(37,41-17-8-5-4-6-9-17)38-12-18-20(33)26(36,10-7-11-27)24(40-18)32-14-29-19-21(32)30-25(28)31-22(19)34;2*1-16(2)38-23(34)17(3)14-41(36,40-18-8-5-4-6-9-18)37-13-20-21(33)26(35,10-7-11-27)24(39-20)32-15-30-19-12-29-25(28)31-22(19)32/h5-7,9-10,13,16-17,21,23,27,34,37H,12,14-15H2,1-4H3,(H,31,32,35);4-6,8-9,12,15-16,19,21,25,34,37H,11,13-14H2,1-3H3,(H3,30,31,32,35);2*4-6,8-10,13,16-17,20-21,25,33,36H,12,14-15H2,1-3H3,(H3,29,30,31,34);2*4-6,8-9,14-16,18,20,24,33,36H,11-13H2,1-3H3,(H3,28,30,31,34);2*4-6,8-9,12,15-17,20-21,24,33,35H,11,13-14H2,1-3H3,(H2,28,29,31)/t17-,21-,23+,27-,28?,43+;16-,19-,21+,25-,27?,43+;2*17-,20-,21+,25-,27?,42+;2*16-,18-,20+,24-,26?,42+;2*17-,20-,21+,24-,26?,41+/m11111111/s1/i14D2;;14D2;;12D2;;13D2;
InChIKeyRBECCASWWAWAAY-MUXURHSRSA-N
XLogP17.16
TPSA1491.36 Ų
H-Bond Donors29
H-Bond Acceptors99
Rotatable Bonds80
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004867.35
LogP ≤ 517.16
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1099

Analyze propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate with MolForge

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Related Compounds

propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 161312605
propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 161108311
propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 159318377
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 161312607
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159698725
propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 157298790
propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 162005687
propan-2-yl (2S)-3-[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 157231849
2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 162190727
propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 159985429
2-amino-7-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,4S,5R)-2-(2-aminopurin-9-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 158623788
propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159710458

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 160576116) is propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(O)(C#CCF)[C@H]1O)Oc1ccccc1.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c3c(=O)[nH]c(C)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3cnc(N)nc32)C(O)(C#CCF)[C@H]1O.
What is the InChIKey of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?
The InChIKey is RBECCASWWAWAAY-MUXURHSRSA-N. The full InChI is InChI=1S/C28H32F2N3O9P.C27H31F2N4O9P.2C27H32FN4O9P.2C26H31FN5O9P.2C26H31FN5O8P/c1-16(2)40-26(36)17(3)15-43(38,42-19-9-6-5-7-10-19)39-14-21-23(34)28(37,11-8-12-29)27(41-21)33-13-20(30)22-24(33)31-18(4)32-25(22)35;1-15(2)40-24(36)16(3)14-43(38,42-17-8-5-4-6-9-17)39-13-19-21(34)27(37,10-7-11-28)25(41-19)33-12-18(29)20-22(33)31-26(30)32-23(20)35;2*1-16(2)39-24(35)17(3)15-42(37,41-18-8-5-4-6-9-18)38-14-20-21(33)27(36,11-7-12-28)25(40-20)32-13-10-19-22(32)30-26(29)31-23(19)34;2*1-15(2)39-23(35)16(3)13-42(37,41-17-8-5-4-6-9-17)38-12-18-20(33)26(36,10-7-11-27)24(40-18)32-14-29-19-21(32)30-25(28)31-22(19)34;2*1-16(2)38-23(34)17(3)14-41(36,40-18-8-5-4-6-9-18)37-13-20-21(33)26(35,10-7-11-27)24(39-20)32-15-30-19-12-29-25(28)31-22(19)32/h5-7,9-10,13,16-17,21,23,27,34,37H,12,14-15H2,1-4H3,(H,31,32,35);4-6,8-9,12,15-16,19,21,25,34,37H,11,13-14H2,1-3H3,(H3,30,31,32,35);2*4-6,8-10,13,16-17,20-21,25,33,36H,12,14-15H2,1-3H3,(H3,29,30,31,34);2*4-6,8-9,14-16,18,20,24,33,36H,11-13H2,1-3H3,(H3,28,30,31,34);2*4-6,8-9,12,15-17,20-21,24,33,35H,11,13-14H2,1-3H3,(H2,28,29,31)/t17-,21-,23+,27-,28?,43+;16-,19-,21+,25-,27?,43+;2*17-,20-,21+,25-,27?,42+;2*16-,18-,20+,24-,26?,42+;2*17-,20-,21+,24-,26?,41+/m11111111/s1/i14D2;;14D2;;12D2;;13D2;.
What are the key properties of propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 4867.35 g/mol, XLogP of 17.16, 80 rotatable bonds, 29 hydrogen bond donors, and 99 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 160576116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).