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

C160H191BrCl5N27O49 — CID 161389122

IUPAC2-[[(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
SMILESBrCc1ccccc1.C#C[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.C#C[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(C)=O)C(=O)OCC.C#C[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[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[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(C(C)=O)C(=O)OCC.C#C[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(C)=O)C(=O)OCC.CCOC(=O)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C40H50ClN5O12.C33H44ClN5O12.C27H36ClN5O9.C25H26ClN5O6.C22H20ClN5O7.C7H7Br.C6H8N2O3/c1-13-25-26(21-53-40(23(3)47,32(48)52-14-2)20-24-18-16-15-17-19-24)54-31(28(25)55-36(51)58-39(10,11)12)45-22-42-27-29(45)43-33(41)44-30(27)46(34(49)56-37(4,5)6)35(50)57-38(7,8)9;1-13-18-19(15-46-21(17(3)40)26(41)45-14-2)47-25(22(18)48-30(44)51-33(10,11)12)38-16-35-20-23(38)36-27(34)37-24(20)39(28(42)49-31(4,5)6)29(43)50-32(7,8)9;1-11-14-15(12-34)38-20(17(14)39-24(37)42-27(8,9)10)32-13-29-16-18(32)30-21(28)31-19(16)33(22(35)40-25(2,3)4)23(36)41-26(5,6)7;1-4-16-17(37-22(19(16)33)31-13-28-18-20(27)29-24(26)30-21(18)31)12-36-25(14(3)32,23(34)35-5-2)11-15-9-7-6-8-10-15;1-2-12-13(9-34-22(19(30)31,20(32)33)8-11-6-4-3-5-7-11)35-18(15(12)29)28-10-25-14-16(24)26-21(23)27-17(14)28;8-6-7-4-2-1-3-5-7;1-3-11-6(10)5(8-7)4(2)9/h1,15-19,22,25-26,28,31H,14,20-21H2,2-12H3;1,16,18-19,21-22,25H,14-15H2,2-12H3;1,13-15,17,20,34H,12H2,2-10H3;1,6-10,13,16-17,19,22,33H,5,11-12H2,2-3H3,(H2,27,29,30);1,3-7,10,12-13,15,18,29H,8-9H2,(H,30,31)(H,32,33)(H2,24,26,27);1-5H,6H2;3H2,1-2H3/t25-,26+,28+,31+,40?;18-,19+,21?,22+,25+;14-,15+,17+,20+;16-,17+,19+,22+,25?;12-,13+,15+,18+;;/m00000../s1
InChIKeyVSTBONTXNKBZMA-LZDJAXJLSA-N
MW3533.60 g/mol
LogP21.40
Rot. Bonds45

About 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

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 (PubChem CID 161389122) has the molecular formula C160H191BrCl5N27O49 and a molecular weight of 3533.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID161389122
Molecular FormulaC160H191BrCl5N27O49
Molecular Weight3533.60 g/mol
Exact Mass3528.09
IUPAC Name2-[[(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
SMILESBrCc1ccccc1.C#C[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.C#C[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(C)=O)C(=O)OCC.C#C[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[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[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(C(C)=O)C(=O)OCC.C#C[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(C)=O)C(=O)OCC.CCOC(=O)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C40H50ClN5O12.C33H44ClN5O12.C27H36ClN5O9.C25H26ClN5O6.C22H20ClN5O7.C7H7Br.C6H8N2O3/c1-13-25-26(21-53-40(23(3)47,32(48)52-14-2)20-24-18-16-15-17-19-24)54-31(28(25)55-36(51)58-39(10,11)12)45-22-42-27-29(45)43-33(41)44-30(27)46(34(49)56-37(4,5)6)35(50)57-38(7,8)9;1-13-18-19(15-46-21(17(3)40)26(41)45-14-2)47-25(22(18)48-30(44)51-33(10,11)12)38-16-35-20-23(38)36-27(34)37-24(20)39(28(42)49-31(4,5)6)29(43)50-32(7,8)9;1-11-14-15(12-34)38-20(17(14)39-24(37)42-27(8,9)10)32-13-29-16-18(32)30-21(28)31-19(16)33(22(35)40-25(2,3)4)23(36)41-26(5,6)7;1-4-16-17(37-22(19(16)33)31-13-28-18-20(27)29-24(26)30-21(18)31)12-36-25(14(3)32,23(34)35-5-2)11-15-9-7-6-8-10-15;1-2-12-13(9-34-22(19(30)31,20(32)33)8-11-6-4-3-5-7-11)35-18(15(12)29)28-10-25-14-16(24)26-21(23)27-17(14)28;8-6-7-4-2-1-3-5-7;1-3-11-6(10)5(8-7)4(2)9/h1,15-19,22,25-26,28,31H,14,20-21H2,2-12H3;1,16,18-19,21-22,25H,14-15H2,2-12H3;1,13-15,17,20,34H,12H2,2-10H3;1,6-10,13,16-17,19,22,33H,5,11-12H2,2-3H3,(H2,27,29,30);1,3-7,10,12-13,15,18,29H,8-9H2,(H,30,31)(H,32,33)(H2,24,26,27);1-5H,6H2;3H2,1-2H3/t25-,26+,28+,31+,40?;18-,19+,21?,22+,25+;14-,15+,17+,20+;16-,17+,19+,22+,25?;12-,13+,15+,18+;;/m00000../s1
InChIKeyVSTBONTXNKBZMA-LZDJAXJLSA-N
XLogP21.40
TPSA972.39 Ų
H-Bond Donors7
H-Bond Acceptors69
Rotatable Bonds45
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003533.60
LogP ≤ 521.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1069

Analyze 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 with MolForge

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Related Compounds

4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid;[(2R,3R,4R,5S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-[(1-cyano-2-oxopropoxy)methyl]-4-methyloxolan-3-yl] tert-butyl carbonate;[(2R,3R,4R,5S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)-4-methyloxolan-3-yl] tert-butyl carbonate;2-diazo-3-oxobutanenitrile;methyl 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoate;methyl 4-[2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoate;methyl 4-(bromomethyl)benzoate
CID 161110049
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
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethyloxolan-3-ol;(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid;tert-butyl N-[2-chloro-9-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl 2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate;ethyl 2-[[(2S,3S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate;ethyl 2-diazo-3-oxobutanoate
CID 159748510
(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,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-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 140851001
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
diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135182333
diethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135156721
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrCc1ccccc1.C#C[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.C#C[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(C)=O)C(=O)OCC.C#C[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[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[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(C(C)=O)C(=O)OCC.C#C[C@@H]1[C@@H](OC(=O)OC(C)(C)C)[C@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(C)=O)C(=O)OCC.CCOC(=O)C(=[N+]=[N-])C(C)=O.
What is the InChIKey of 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?
The InChIKey is VSTBONTXNKBZMA-LZDJAXJLSA-N. The full InChI is InChI=1S/C40H50ClN5O12.C33H44ClN5O12.C27H36ClN5O9.C25H26ClN5O6.C22H20ClN5O7.C7H7Br.C6H8N2O3/c1-13-25-26(21-53-40(23(3)47,32(48)52-14-2)20-24-18-16-15-17-19-24)54-31(28(25)55-36(51)58-39(10,11)12)45-22-42-27-29(45)43-33(41)44-30(27)46(34(49)56-37(4,5)6)35(50)57-38(7,8)9;1-13-18-19(15-46-21(17(3)40)26(41)45-14-2)47-25(22(18)48-30(44)51-33(10,11)12)38-16-35-20-23(38)36-27(34)37-24(20)39(28(42)49-31(4,5)6)29(43)50-32(7,8)9;1-11-14-15(12-34)38-20(17(14)39-24(37)42-27(8,9)10)32-13-29-16-18(32)30-21(28)31-19(16)33(22(35)40-25(2,3)4)23(36)41-26(5,6)7;1-4-16-17(37-22(19(16)33)31-13-28-18-20(27)29-24(26)30-21(18)31)12-36-25(14(3)32,23(34)35-5-2)11-15-9-7-6-8-10-15;1-2-12-13(9-34-22(19(30)31,20(32)33)8-11-6-4-3-5-7-11)35-18(15(12)29)28-10-25-14-16(24)26-21(23)27-17(14)28;8-6-7-4-2-1-3-5-7;1-3-11-6(10)5(8-7)4(2)9/h1,15-19,22,25-26,28,31H,14,20-21H2,2-12H3;1,16,18-19,21-22,25H,14-15H2,2-12H3;1,13-15,17,20,34H,12H2,2-10H3;1,6-10,13,16-17,19,22,33H,5,11-12H2,2-3H3,(H2,27,29,30);1,3-7,10,12-13,15,18,29H,8-9H2,(H,30,31)(H,32,33)(H2,24,26,27);1-5H,6H2;3H2,1-2H3/t25-,26+,28+,31+,40?;18-,19+,21?,22+,25+;14-,15+,17+,20+;16-,17+,19+,22+,25?;12-,13+,15+,18+;;/m00000../s1.
What are the key properties of 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?
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 has a molecular weight of 3533.60 g/mol, XLogP of 21.40, 45 rotatable bonds, 7 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161389122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).