3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid

C194H236BrCl5F14N28O54 — CID 158131977

IUPAC3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid
SMILESC[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO.C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(Cc1cccc(OC(F)(F)F)c1)(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.ClCCN1CCOCC1.FC(F)(F)Oc1cccc(CBr)c1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccc(OC(F)(F)F)c2)(C(=O)OCCN2CCOCC2)C(=O)OCc2ccccc2)[C@@H](O)[C@@H]1F.O=C(CC(=O)OCc1ccccc1)OCCN1CCOCC1.O=C(O)CC(=O)OCc1ccccc1.[2H]CF.[N-]=[N+]=C(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H53ClF4N6O12.C37H48ClFN6O11.C34H35ClF4N6O9.C21H29ClFN5O6.C16H19N3O5.C16H21NO5.C10H10O4.C8H6BrF3O.C6H12ClNO.CH3F/c1-27-31(65-36(32(27)47)55-26-51-33-34(55)52-39(46)53-35(33)56(40(59)67-42(2,3)4)41(60)68-43(5,6)7)25-64-44(38(58)63-24-28-12-9-8-10-13-28,37(57)62-21-18-54-16-19-61-20-17-54)23-29-14-11-15-30(22-29)66-45(48,49)50;1-22-24(20-52-27(32(47)53-19-23-11-9-8-10-12-23)31(46)51-18-15-43-13-16-50-17-14-43)54-30(25(22)39)44-21-40-26-28(44)41-33(38)42-29(26)45(34(48)55-36(2,3)4)35(49)56-37(5,6)7;35-32-42-27(40)25-28(43-32)45(19-41-25)29-24(36)26(46)23(53-29)18-52-33(31(48)51-17-20-5-2-1-3-6-20,30(47)50-14-11-44-9-12-49-13-10-44)16-21-7-4-8-22(15-21)54-34(37,38)39;1-10-11(8-29)32-16(12(10)23)27-9-24-13-14(27)25-17(22)26-15(13)28(18(30)33-20(2,3)4)19(31)34-21(5,6)7;17-18-14(16(21)24-12-13-4-2-1-3-5-13)15(20)23-11-8-19-6-9-22-10-7-19;18-15(21-11-8-17-6-9-20-10-7-17)12-16(19)22-13-14-4-2-1-3-5-14;11-9(12)6-10(13)14-7-8-4-2-1-3-5-8;9-5-6-2-1-3-7(4-6)13-8(10,11)12;7-1-2-8-3-5-9-6-4-8;1-2/h8-15,22,26-27,31-32,36H,16-21,23-25H2,1-7H3;8-12,21-22,24-25,27,30H,13-20H2,1-7H3;1-8,15,19,23-24,26,29,46H,9-14,16-18H2,(H2,40,42,43);9-12,16,29H,8H2,1-7H3;1-5H,6-12H2;1-5H,6-13H2;1-5H,6-7H2,(H,11,12);1-4H,5H2;1-6H2;1H3/t27-,31-,32+,36-,44?;22-,24-,25+,27?,30-;23-,24+,26-,29-,33?;10-,11-,12+,16-;;;;;;/m1111....../s1/i;;;;;;;;;1D
InChIKeyFSWSQUOJPKLKLA-LVEYHJLNSA-N
MW4348.31 g/mol
LogP26.87
Rot. Bonds66

About 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid

3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 158131977) has the molecular formula C194H236BrCl5F14N28O54 and a molecular weight of 4348.31 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid
PubChem CID158131977
Molecular FormulaC194H236BrCl5F14N28O54
Molecular Weight4348.31 g/mol
Exact Mass4342.40
IUPAC Name3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid
SMILESC[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO.C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(Cc1cccc(OC(F)(F)F)c1)(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.ClCCN1CCOCC1.FC(F)(F)Oc1cccc(CBr)c1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccc(OC(F)(F)F)c2)(C(=O)OCCN2CCOCC2)C(=O)OCc2ccccc2)[C@@H](O)[C@@H]1F.O=C(CC(=O)OCc1ccccc1)OCCN1CCOCC1.O=C(O)CC(=O)OCc1ccccc1.[2H]CF.[N-]=[N+]=C(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H53ClF4N6O12.C37H48ClFN6O11.C34H35ClF4N6O9.C21H29ClFN5O6.C16H19N3O5.C16H21NO5.C10H10O4.C8H6BrF3O.C6H12ClNO.CH3F/c1-27-31(65-36(32(27)47)55-26-51-33-34(55)52-39(46)53-35(33)56(40(59)67-42(2,3)4)41(60)68-43(5,6)7)25-64-44(38(58)63-24-28-12-9-8-10-13-28,37(57)62-21-18-54-16-19-61-20-17-54)23-29-14-11-15-30(22-29)66-45(48,49)50;1-22-24(20-52-27(32(47)53-19-23-11-9-8-10-12-23)31(46)51-18-15-43-13-16-50-17-14-43)54-30(25(22)39)44-21-40-26-28(44)41-33(38)42-29(26)45(34(48)55-36(2,3)4)35(49)56-37(5,6)7;35-32-42-27(40)25-28(43-32)45(19-41-25)29-24(36)26(46)23(53-29)18-52-33(31(48)51-17-20-5-2-1-3-6-20,30(47)50-14-11-44-9-12-49-13-10-44)16-21-7-4-8-22(15-21)54-34(37,38)39;1-10-11(8-29)32-16(12(10)23)27-9-24-13-14(27)25-17(22)26-15(13)28(18(30)33-20(2,3)4)19(31)34-21(5,6)7;17-18-14(16(21)24-12-13-4-2-1-3-5-13)15(20)23-11-8-19-6-9-22-10-7-19;18-15(21-11-8-17-6-9-20-10-7-17)12-16(19)22-13-14-4-2-1-3-5-14;11-9(12)6-10(13)14-7-8-4-2-1-3-5-8;9-5-6-2-1-3-7(4-6)13-8(10,11)12;7-1-2-8-3-5-9-6-4-8;1-2/h8-15,22,26-27,31-32,36H,16-21,23-25H2,1-7H3;8-12,21-22,24-25,27,30H,13-20H2,1-7H3;1-8,15,19,23-24,26,29,46H,9-14,16-18H2,(H2,40,42,43);9-12,16,29H,8H2,1-7H3;1-5H,6-12H2;1-5H,6-13H2;1-5H,6-7H2,(H,11,12);1-4H,5H2;1-6H2;1H3/t27-,31-,32+,36-,44?;22-,24-,25+,27?,30-;23-,24+,26-,29-,33?;10-,11-,12+,16-;;;;;;/m1111....../s1/i;;;;;;;;;1D
InChIKeyFSWSQUOJPKLKLA-LVEYHJLNSA-N
XLogP26.87
TPSA938.52 Ų
H-Bond Donors4
H-Bond Acceptors76
Rotatable Bonds66
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004348.31
LogP ≤ 526.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1076

Analyze 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid with MolForge

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Related Compounds

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid
CID 135194272
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(hydroxymethyl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 157192262
(2S)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-[(4-phenylphenyl)methyl]propanoic acid;2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid;ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[(4-phenylphenyl)methyl]butanoate
CID 159011783
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 134338208
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanedioic acid;azido(trimethyl)silane;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[(4-isocyanophenyl)methyl]-3-oxobutanoate;ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanoate
CID 158128210
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]propanedioic acid
CID 134338140
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338148
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid;2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid;1-(bromomethyl)-3-(trifluoromethyl)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]butanoate
CID 158663815
diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 134326671
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
ethyl 2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanoate
CID 157321130
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid;1-(bromomethyl)-3-(trifluoromethoxy)benzene;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-(3-methylphenyl)-2-(1,3-thiazol-4-yl)propanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)acetate
CID 159413849

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid (CID 158131977) is 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid is C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1CO.C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.C[C@H]1[C@H](F)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(Cc1cccc(OC(F)(F)F)c1)(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.ClCCN1CCOCC1.FC(F)(F)Oc1cccc(CBr)c1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccc(OC(F)(F)F)c2)(C(=O)OCCN2CCOCC2)C(=O)OCc2ccccc2)[C@@H](O)[C@@H]1F.O=C(CC(=O)OCc1ccccc1)OCCN1CCOCC1.O=C(O)CC(=O)OCc1ccccc1.[2H]CF.[N-]=[N+]=C(C(=O)OCCN1CCOCC1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is FSWSQUOJPKLKLA-LVEYHJLNSA-N. The full InChI is InChI=1S/C45H53ClF4N6O12.C37H48ClFN6O11.C34H35ClF4N6O9.C21H29ClFN5O6.C16H19N3O5.C16H21NO5.C10H10O4.C8H6BrF3O.C6H12ClNO.CH3F/c1-27-31(65-36(32(27)47)55-26-51-33-34(55)52-39(46)53-35(33)56(40(59)67-42(2,3)4)41(60)68-43(5,6)7)25-64-44(38(58)63-24-28-12-9-8-10-13-28,37(57)62-21-18-54-16-19-61-20-17-54)23-29-14-11-15-30(22-29)66-45(48,49)50;1-22-24(20-52-27(32(47)53-19-23-11-9-8-10-12-23)31(46)51-18-15-43-13-16-50-17-14-43)54-30(25(22)39)44-21-40-26-28(44)41-33(38)42-29(26)45(34(48)55-36(2,3)4)35(49)56-37(5,6)7;35-32-42-27(40)25-28(43-32)45(19-41-25)29-24(36)26(46)23(53-29)18-52-33(31(48)51-17-20-5-2-1-3-6-20,30(47)50-14-11-44-9-12-49-13-10-44)16-21-7-4-8-22(15-21)54-34(37,38)39;1-10-11(8-29)32-16(12(10)23)27-9-24-13-14(27)25-17(22)26-15(13)28(18(30)33-20(2,3)4)19(31)34-21(5,6)7;17-18-14(16(21)24-12-13-4-2-1-3-5-13)15(20)23-11-8-19-6-9-22-10-7-19;18-15(21-11-8-17-6-9-20-10-7-17)12-16(19)22-13-14-4-2-1-3-5-14;11-9(12)6-10(13)14-7-8-4-2-1-3-5-8;9-5-6-2-1-3-7(4-6)13-8(10,11)12;7-1-2-8-3-5-9-6-4-8;1-2/h8-15,22,26-27,31-32,36H,16-21,23-25H2,1-7H3;8-12,21-22,24-25,27,30H,13-20H2,1-7H3;1-8,15,19,23-24,26,29,46H,9-14,16-18H2,(H2,40,42,43);9-12,16,29H,8H2,1-7H3;1-5H,6-12H2;1-5H,6-13H2;1-5H,6-7H2,(H,11,12);1-4H,5H2;1-6H2;1H3/t27-,31-,32+,36-,44?;22-,24-,25+,27?,30-;23-,24+,26-,29-,33?;10-,11-,12+,16-;;;;;;/m1111....../s1/i;;;;;;;;;1D.
What are the key properties of 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid?
3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 4348.31 g/mol, XLogP of 26.87, 66 rotatable bonds, 4 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-[[3-(trifluoromethoxy)phenyl]methyl]propanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) 2-diazopropanedioate;3-O-benzyl 1-O-(2-morpholin-4-ylethyl) propanedioate;1-(bromomethyl)-3-(trifluoromethoxy)benzene;tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-(2-chloroethyl)morpholine;deuterio(fluoro)methane;3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 158131977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).