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

C155H162BrCl5F15N25O45 — CID 158663815

IUPAC2-[[(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
SMILESC#C[C@@]1(C)[C@@H](COC(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.FC(F)(F)c1cccc(CBr)c1
InChIInChI=1S/C39H45ClF3N5O11.C31H40ClN5O11.C29H29ClF3N5O7.C25H23ClF3N5O8.C23H19ClF3N5O8.C8H6BrF3/c1-12-37(11)25(19-55-38(21(3)49,31(51)54-13-2)18-23-15-14-16-24(17-23)39(41,42)43)57-30(27(37)56-22(4)50)47-20-44-26-28(47)45-32(40)46-29(26)48(33(52)58-35(5,6)7)34(53)59-36(8,9)10;1-12-31(11)18(14-44-20(16(3)38)25(40)43-13-2)46-24(21(31)45-17(4)39)36-15-33-19-22(36)34-26(32)35-23(19)37(27(41)47-29(5,6)7)28(42)48-30(8,9)10;1-6-27(5)19(45-24(21(27)44-16(4)40)38-14-35-20-22(34)36-26(30)37-23(20)38)13-43-28(15(3)39,25(41)42-7-2)12-17-9-8-10-18(11-17)29(31,32)33;1-3-23(39)14(42-19(16(23)35)34-11-31-15-17(30)32-22(26)33-18(15)34)10-41-24(20(36)37,21(38)40-4-2)9-12-6-5-7-13(8-12)25(27,28)29;1-2-21(38)12(40-17(14(21)33)32-9-29-13-15(28)30-20(24)31-16(13)32)8-39-22(18(34)35,19(36)37)7-10-4-3-5-11(6-10)23(25,26)27;9-5-6-2-1-3-7(4-6)8(10,11)12/h1,14-17,20,25,27,30H,13,18-19H2,2-11H3;1,15,18,20-21,24H,13-14H2,2-11H3;1,8-11,14,19,21,24H,7,12-13H2,2-5H3,(H2,34,36,37);1,5-8,11,14,16,19,35,39H,4,9-10H2,2H3,(H,36,37)(H2,30,32,33);1,3-6,9,12,14,17,33,38H,7-8H2,(H,34,35)(H,36,37)(H2,28,30,31);1-4H,5H2/t25-,27+,30-,37+,38?;18-,20?,21+,24-,31+;19-,21+,24-,27+,28?;14-,16+,19-,23-,24?;12-,14+,17-,21-;/m11111./s1
InChIKeyIDCAYUWNCVKPTQ-WELHSBQOSA-N
MW3637.27 g/mol
LogP20.48
Rot. Bonds48

About 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

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 (PubChem CID 158663815) has the molecular formula C155H162BrCl5F15N25O45 and a molecular weight of 3637.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID158663815
Molecular FormulaC155H162BrCl5F15N25O45
Molecular Weight3637.27 g/mol
Exact Mass3631.85
IUPAC Name2-[[(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
SMILESC#C[C@@]1(C)[C@@H](COC(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.FC(F)(F)c1cccc(CBr)c1
InChIInChI=1S/C39H45ClF3N5O11.C31H40ClN5O11.C29H29ClF3N5O7.C25H23ClF3N5O8.C23H19ClF3N5O8.C8H6BrF3/c1-12-37(11)25(19-55-38(21(3)49,31(51)54-13-2)18-23-15-14-16-24(17-23)39(41,42)43)57-30(27(37)56-22(4)50)47-20-44-26-28(47)45-32(40)46-29(26)48(33(52)58-35(5,6)7)34(53)59-36(8,9)10;1-12-31(11)18(14-44-20(16(3)38)25(40)43-13-2)46-24(21(31)45-17(4)39)36-15-33-19-22(36)34-26(32)35-23(19)37(27(41)47-29(5,6)7)28(42)48-30(8,9)10;1-6-27(5)19(45-24(21(27)44-16(4)40)38-14-35-20-22(34)36-26(30)37-23(20)38)13-43-28(15(3)39,25(41)42-7-2)12-17-9-8-10-18(11-17)29(31,32)33;1-3-23(39)14(42-19(16(23)35)34-11-31-15-17(30)32-22(26)33-18(15)34)10-41-24(20(36)37,21(38)40-4-2)9-12-6-5-7-13(8-12)25(27,28)29;1-2-21(38)12(40-17(14(21)33)32-9-29-13-15(28)30-20(24)31-16(13)32)8-39-22(18(34)35,19(36)37)7-10-4-3-5-11(6-10)23(25,26)27;9-5-6-2-1-3-7(4-6)8(10,11)12/h1,14-17,20,25,27,30H,13,18-19H2,2-11H3;1,15,18,20-21,24H,13-14H2,2-11H3;1,8-11,14,19,21,24H,7,12-13H2,2-5H3,(H2,34,36,37);1,5-8,11,14,16,19,35,39H,4,9-10H2,2H3,(H,36,37)(H2,30,32,33);1,3-6,9,12,14,17,33,38H,7-8H2,(H,34,35)(H,36,37)(H2,28,30,31);1-4H,5H2/t25-,27+,30-,37+,38?;18-,20?,21+,24-,31+;19-,21+,24-,27+,28?;14-,16+,19-,23-,24?;12-,14+,17-,21-;/m11111./s1
InChIKeyIDCAYUWNCVKPTQ-WELHSBQOSA-N
XLogP20.48
TPSA928.17 Ų
H-Bond Donors10
H-Bond Acceptors65
Rotatable Bonds48
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003637.27
LogP ≤ 520.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1065

Analyze 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 with MolForge

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Related Compounds

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
2-bromoethanol;3-[4-(bromomethyl)phenyl]-1-propylpyridin-2-one;bis(3-bromo-1-propylpyridin-2-one);3-bromo-1H-pyridin-2-one;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-[[4-(2-oxo-1-propyl-3-pyridinyl)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-[[4-(2-oxo-1-propyl-3-pyridinyl)phenyl]methyl]butanoate;ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-3-oxobutanoate;[4-(hydroxymethyl)phenyl]boronic acid;3-[4-(hydroxymethyl)phenyl]-1-propylpyridin-2-one
CID 160726661
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)pent-4-ynoic acid;3-bromoprop-1-yne;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;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)pent-4-ynoate
CID 157174530
methyl 5-[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-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate
CID 160638301
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate;ethyl 2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[2-chloro-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-3-oxo-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]butanoate
CID 159204456
2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;[(2R,3R,4S,5S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-ethynyl-5-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;bromomethylbenzene;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-benzyl-2-[[(2S,3S,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-oxobutanoate;ethyl 2-[[(2S,3S,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-oxobutanoate;ethyl 2-diazo-3-oxobutanoate
CID 161389122
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146276852
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid
CID 146276874
(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
2-[[(2R,3S,4R,5R)-5-(2-acetyl-6-aminopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 146276875
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
diethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 146276545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@@]1(C)[C@@H](COC(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(C)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1OC(C)=O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.C#C[C@@]1(O)[C@@H](COC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)C(=O)OCC)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.FC(F)(F)c1cccc(CBr)c1.
What is the InChIKey of 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?
The InChIKey is IDCAYUWNCVKPTQ-WELHSBQOSA-N. The full InChI is InChI=1S/C39H45ClF3N5O11.C31H40ClN5O11.C29H29ClF3N5O7.C25H23ClF3N5O8.C23H19ClF3N5O8.C8H6BrF3/c1-12-37(11)25(19-55-38(21(3)49,31(51)54-13-2)18-23-15-14-16-24(17-23)39(41,42)43)57-30(27(37)56-22(4)50)47-20-44-26-28(47)45-32(40)46-29(26)48(33(52)58-35(5,6)7)34(53)59-36(8,9)10;1-12-31(11)18(14-44-20(16(3)38)25(40)43-13-2)46-24(21(31)45-17(4)39)36-15-33-19-22(36)34-26(32)35-23(19)37(27(41)47-29(5,6)7)28(42)48-30(8,9)10;1-6-27(5)19(45-24(21(27)44-16(4)40)38-14-35-20-22(34)36-26(30)37-23(20)38)13-43-28(15(3)39,25(41)42-7-2)12-17-9-8-10-18(11-17)29(31,32)33;1-3-23(39)14(42-19(16(23)35)34-11-31-15-17(30)32-22(26)33-18(15)34)10-41-24(20(36)37,21(38)40-4-2)9-12-6-5-7-13(8-12)25(27,28)29;1-2-21(38)12(40-17(14(21)33)32-9-29-13-15(28)30-20(24)31-16(13)32)8-39-22(18(34)35,19(36)37)7-10-4-3-5-11(6-10)23(25,26)27;9-5-6-2-1-3-7(4-6)8(10,11)12/h1,14-17,20,25,27,30H,13,18-19H2,2-11H3;1,15,18,20-21,24H,13-14H2,2-11H3;1,8-11,14,19,21,24H,7,12-13H2,2-5H3,(H2,34,36,37);1,5-8,11,14,16,19,35,39H,4,9-10H2,2H3,(H,36,37)(H2,30,32,33);1,3-6,9,12,14,17,33,38H,7-8H2,(H,34,35)(H,36,37)(H2,28,30,31);1-4H,5H2/t25-,27+,30-,37+,38?;18-,20?,21+,24-,31+;19-,21+,24-,27+,28?;14-,16+,19-,23-,24?;12-,14+,17-,21-;/m11111./s1.
What are the key properties of 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?
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 has a molecular weight of 3637.27 g/mol, XLogP of 20.48, 48 rotatable bonds, 10 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158663815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).