lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide

C151H176Cl2F18LiN41O44 — CID 161127220

IUPAClithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=C(C(Cl)Cl)C(F)(F)F.[Li+].[N-]=[N+]=NCCCOCCOCCOCCCN.[OH-]
InChIInChI=1S/C36H45F3N10O10.C30H34F3N7O8.C26H26F3N7O8.C20H17F3N6O5.C16H11F3N6O4.C10H22N4O3.C10H19NO4.C3HCl2F3O.Li.H2O/c1-22(2)30(51)46-35-45-29-28(32(53)47-35)43-24(20-41-29)21-49(34(55)36(37,38)39)25-9-7-23(8-10-25)31(52)44-27(33(54)56-3)12-11-26(50)6-4-5-14-57-16-18-59-19-17-58-15-13-42-48-40;1-15(2)23(42)38-28-37-22-21(25(44)39-28)35-17(13-34-22)14-40(27(46)30(31,32)33)18-9-7-16(8-10-18)24(43)36-19(26(45)47-6)11-12-20(41)48-29(3,4)5;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;11-3-1-5-15-7-9-17-10-8-16-6-2-4-13-14-12;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;4-2(5)1(9)3(6,7)8;;/h7-10,20,22,27H,4-6,11-19,21H2,1-3H3,(H,44,52)(H2,41,45,46,47,51,53);7-10,13,15,19H,11-12,14H2,1-6H3,(H,36,43)(H2,34,37,38,39,42,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);1-11H2;7H,5-6,11H2,1-4H3;2H;;1H2/q;;;;;;;;+1;/p-1/t27-;19-;16-;;;;7-;;;/m000...0.../s1
InChIKeyULSJDNYKCRZFMM-YYTQDBCSSA-M
MW3689.12 g/mol
LogP11.52
Rot. Bonds75

About lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide

lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide (PubChem CID 161127220) has the molecular formula C151H176Cl2F18LiN41O44 and a molecular weight of 3689.12 g/mol. Its IUPAC name is lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namelithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
PubChem CID161127220
Molecular FormulaC151H176Cl2F18LiN41O44
Molecular Weight3689.12 g/mol
Exact Mass3686.20
IUPAC Namelithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=C(C(Cl)Cl)C(F)(F)F.[Li+].[N-]=[N+]=NCCCOCCOCCOCCCN.[OH-]
InChIInChI=1S/C36H45F3N10O10.C30H34F3N7O8.C26H26F3N7O8.C20H17F3N6O5.C16H11F3N6O4.C10H22N4O3.C10H19NO4.C3HCl2F3O.Li.H2O/c1-22(2)30(51)46-35-45-29-28(32(53)47-35)43-24(20-41-29)21-49(34(55)36(37,38)39)25-9-7-23(8-10-25)31(52)44-27(33(54)56-3)12-11-26(50)6-4-5-14-57-16-18-59-19-17-58-15-13-42-48-40;1-15(2)23(42)38-28-37-22-21(25(44)39-28)35-17(13-34-22)14-40(27(46)30(31,32)33)18-9-7-16(8-10-18)24(43)36-19(26(45)47-6)11-12-20(41)48-29(3,4)5;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;11-3-1-5-15-7-9-17-10-8-16-6-2-4-13-14-12;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;4-2(5)1(9)3(6,7)8;;/h7-10,20,22,27H,4-6,11-19,21H2,1-3H3,(H,44,52)(H2,41,45,46,47,51,53);7-10,13,15,19H,11-12,14H2,1-6H3,(H,36,43)(H2,34,37,38,39,42,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);1-11H2;7H,5-6,11H2,1-4H3;2H;;1H2/q;;;;;;;;+1;/p-1/t27-;19-;16-;;;;7-;;;/m000...0.../s1
InChIKeyULSJDNYKCRZFMM-YYTQDBCSSA-M
XLogP11.52
TPSA1227.70 Ų
H-Bond Donors18
H-Bond Acceptors61
Rotatable Bonds75
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003689.12
LogP ≤ 511.52
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1061

Analyze lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
The IUPAC name of lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide (CID 161127220) is lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide.
What is the SMILES notation for lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
The canonical SMILES for lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide is CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=C(C(Cl)Cl)C(F)(F)F.[Li+].[N-]=[N+]=NCCCOCCOCCOCCCN.[OH-].
What is the InChIKey of lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
The InChIKey is ULSJDNYKCRZFMM-YYTQDBCSSA-M. The full InChI is InChI=1S/C36H45F3N10O10.C30H34F3N7O8.C26H26F3N7O8.C20H17F3N6O5.C16H11F3N6O4.C10H22N4O3.C10H19NO4.C3HCl2F3O.Li.H2O/c1-22(2)30(51)46-35-45-29-28(32(53)47-35)43-24(20-41-29)21-49(34(55)36(37,38)39)25-9-7-23(8-10-25)31(52)44-27(33(54)56-3)12-11-26(50)6-4-5-14-57-16-18-59-19-17-58-15-13-42-48-40;1-15(2)23(42)38-28-37-22-21(25(44)39-28)35-17(13-34-22)14-40(27(46)30(31,32)33)18-9-7-16(8-10-18)24(43)36-19(26(45)47-6)11-12-20(41)48-29(3,4)5;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;11-3-1-5-15-7-9-17-10-8-16-6-2-4-13-14-12;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;4-2(5)1(9)3(6,7)8;;/h7-10,20,22,27H,4-6,11-19,21H2,1-3H3,(H,44,52)(H2,41,45,46,47,51,53);7-10,13,15,19H,11-12,14H2,1-6H3,(H,36,43)(H2,34,37,38,39,42,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);1-11H2;7H,5-6,11H2,1-4H3;2H;;1H2/q;;;;;;;;+1;/p-1/t27-;19-;16-;;;;7-;;;/m000...0.../s1.
What are the key properties of lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide has a molecular weight of 3689.12 g/mol, XLogP of 11.52, 75 rotatable bonds, 18 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;3,3-dichloro-1,1,1-trifluoropropan-2-one;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide is sourced from PubChem (CID 161127220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).