lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide

C77H90Cl3LiN24O24 — CID 157249985

IUPAClithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide
SMILESC.CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](O)[C@H]1N=[N+]=[N-])C(C)=O.CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@H]1N=[N+]=[N-])C(C)=O.[Li+].[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.[OH-]
InChIInChI=1S/C33H41ClN8O10.C23H25ClN8O6.C20H19ClN8O7.CH4.Li.H2O/c1-9-48-27(45)33(18(2)43,15-19-13-11-10-12-14-19)49-16-20-21(39-40-35)23(44)26(50-20)41-17-36-22-24(41)37-28(34)38-25(22)42(29(46)51-31(3,4)5)30(47)52-32(6,7)8;1-3-36-21(35)23(12(2)33,9-13-7-5-4-6-8-13)37-10-14-15(30-31-26)17(34)20(38-14)32-11-27-16-18(25)28-22(24)29-19(16)32;21-19-25-14(22)12-15(26-19)29(8-24-12)16-13(30)11(27-28-23)10(36-16)7-35-20(17(31)32,18(33)34)6-9-4-2-1-3-5-9;;;/h10-14,17,20-21,23,26,44H,9,15-16H2,1-8H3;4-8,11,14-15,17,20,34H,3,9-10H2,1-2H3,(H2,25,28,29);1-5,8,10-11,13,16,30H,6-7H2,(H,31,32)(H,33,34)(H2,22,25,26);1H4;;1H2/q;;;;+1;/p-1/t20-,21+,23-,26-,33?;14-,15+,17-,20-,23?;10-,11+,13-,16-;;;/m111.../s1
InChIKeyAWFNQANSBHMLAT-CGJIUPBRSA-M
MW1849.01 g/mol
LogP6.02
Rot. Bonds30

About lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide

lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide (PubChem CID 157249985) has the molecular formula C77H90Cl3LiN24O24 and a molecular weight of 1849.01 g/mol. Its IUPAC name is lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide.

Molecular Properties

Compound Namelithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide
PubChem CID157249985
Molecular FormulaC77H90Cl3LiN24O24
Molecular Weight1849.01 g/mol
Exact Mass1846.58
IUPAC Namelithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide
SMILESC.CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](O)[C@H]1N=[N+]=[N-])C(C)=O.CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@H]1N=[N+]=[N-])C(C)=O.[Li+].[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.[OH-]
InChIInChI=1S/C33H41ClN8O10.C23H25ClN8O6.C20H19ClN8O7.CH4.Li.H2O/c1-9-48-27(45)33(18(2)43,15-19-13-11-10-12-14-19)49-16-20-21(39-40-35)23(44)26(50-20)41-17-36-22-24(41)37-28(34)38-25(22)42(29(46)51-31(3,4)5)30(47)52-32(6,7)8;1-3-36-21(35)23(12(2)33,9-13-7-5-4-6-8-13)37-10-14-15(30-31-26)17(34)20(38-14)32-11-27-16-18(25)28-22(24)29-19(16)32;21-19-25-14(22)12-15(26-19)29(8-24-12)16-13(30)11(27-28-23)10(36-16)7-35-20(17(31)32,18(33)34)6-9-4-2-1-3-5-9;;;/h10-14,17,20-21,23,26,44H,9,15-16H2,1-8H3;4-8,11,14-15,17,20,34H,3,9-10H2,1-2H3,(H2,25,28,29);1-5,8,10-11,13,16,30H,6-7H2,(H,31,32)(H,33,34)(H2,22,25,26);1H4;;1H2/q;;;;+1;/p-1/t20-,21+,23-,26-,33?;14-,15+,17-,20-,23?;10-,11+,13-,16-;;;/m111.../s1
InChIKeyAWFNQANSBHMLAT-CGJIUPBRSA-M
XLogP6.02
TPSA692.37 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001849.01
LogP ≤ 56.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide?
The IUPAC name of lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide (CID 157249985) is lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide.
What is the SMILES notation for lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide?
The canonical SMILES for lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide is C.CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](O)[C@H]1N=[N+]=[N-])C(C)=O.CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@H]1N=[N+]=[N-])C(C)=O.[Li+].[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(Cc1ccccc1)(C(=O)O)C(=O)O.[OH-].
What is the InChIKey of lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide?
The InChIKey is AWFNQANSBHMLAT-CGJIUPBRSA-M. The full InChI is InChI=1S/C33H41ClN8O10.C23H25ClN8O6.C20H19ClN8O7.CH4.Li.H2O/c1-9-48-27(45)33(18(2)43,15-19-13-11-10-12-14-19)49-16-20-21(39-40-35)23(44)26(50-20)41-17-36-22-24(41)37-28(34)38-25(22)42(29(46)51-31(3,4)5)30(47)52-32(6,7)8;1-3-36-21(35)23(12(2)33,9-13-7-5-4-6-8-13)37-10-14-15(30-31-26)17(34)20(38-14)32-11-27-16-18(25)28-22(24)29-19(16)32;21-19-25-14(22)12-15(26-19)29(8-24-12)16-13(30)11(27-28-23)10(36-16)7-35-20(17(31)32,18(33)34)6-9-4-2-1-3-5-9;;;/h10-14,17,20-21,23,26,44H,9,15-16H2,1-8H3;4-8,11,14-15,17,20,34H,3,9-10H2,1-2H3,(H2,25,28,29);1-5,8,10-11,13,16,30H,6-7H2,(H,31,32)(H,33,34)(H2,22,25,26);1H4;;1H2/q;;;;+1;/p-1/t20-,21+,23-,26-,33?;14-,15+,17-,20-,23?;10-,11+,13-,16-;;;/m111.../s1.
What are the key properties of lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide?
lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide has a molecular weight of 1849.01 g/mol, XLogP of 6.02, 30 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioic acid;ethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;ethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-benzyl-3-oxobutanoate;methane;hydroxide is sourced from PubChem (CID 157249985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).