4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane

C179H263F6N53O51S6 — CID 167581671

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)CCCOCCOCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)[C@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(C)(C)OC(=O)[C@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.C[C@@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C.C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.S.S.S.S.S.S.[N-]=[N+]=NCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.[N-]=[N+]=NCCOCCOCCOCCN
InChIInChI=1S/C34H43F3N10O9.C32H44N10O8.C28H36N10O8.C19H35N3O6.C18H34N4O6.C16H11F3N6O4.C14H12N6O3.C10H18O4.C8H18N4O3.6H2S/c1-33(2,3)56-30(51)25(11-10-24(48)5-4-13-53-15-17-55-18-16-54-14-12-41-46-39)43-28(49)21-6-8-23(9-7-21)47(31(52)34(35,36)37)20-22-19-40-27-26(42-22)29(50)45-32(38)44-27;1-32(2,3)50-30(46)25(11-10-24(43)5-4-13-47-15-17-49-18-16-48-14-12-37-42-34)39-28(44)21-6-8-22(9-7-21)35-19-23-20-36-27-26(38-23)29(45)41-31(33)40-27;29-28-36-24-23(26(41)37-28)34-20(17-32-24)16-31-19-5-3-18(4-6-19)25(40)35-22(27(42)43)8-7-21(39)2-1-10-44-12-14-46-15-13-45-11-9-33-38-30;1-16(18(24)28-19(2,3)4)7-8-17(23)6-5-10-25-12-14-27-15-13-26-11-9-21-22-20;1-18(2,3)28-17(24)16(19)7-6-15(23)5-4-9-25-11-13-27-14-12-26-10-8-21-22-20;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;15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23;1-7(5-6-8(11)12)9(13)14-10(2,3)4;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10;;;;;;/h6-9,19,25H,4-5,10-18,20H2,1-3H3,(H,43,49)(H3,38,40,44,45,50);6-9,20,25,35H,4-5,10-19H2,1-3H3,(H,39,44)(H3,33,36,40,41,45);3-6,17,22,31H,1-2,7-16H2,(H,35,40)(H,42,43)(H3,29,32,36,37,41);16H,5-15H2,1-4H3;16H,4-14,19H2,1-3H3;1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21);7H,5-6H2,1-4H3,(H,11,12);1-9H2;6*1H2/t2*25-;22-;2*16-;;;7-;;;;;;;/m00000..0......./s1
InChIKeyHGGRYCYIRAKXTD-YPGHASAGSA-N
MW4279.78 g/mol
LogP17.84
Rot. Bonds123

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane (PubChem CID 167581671) has the molecular formula C179H263F6N53O51S6 and a molecular weight of 4279.78 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane
PubChem CID167581671
Molecular FormulaC179H263F6N53O51S6
Molecular Weight4279.78 g/mol
Exact Mass4276.78
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)CCCOCCOCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)[C@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(C)(C)OC(=O)[C@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.C[C@@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C.C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.S.S.S.S.S.S.[N-]=[N+]=NCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.[N-]=[N+]=NCCOCCOCCOCCN
InChIInChI=1S/C34H43F3N10O9.C32H44N10O8.C28H36N10O8.C19H35N3O6.C18H34N4O6.C16H11F3N6O4.C14H12N6O3.C10H18O4.C8H18N4O3.6H2S/c1-33(2,3)56-30(51)25(11-10-24(48)5-4-13-53-15-17-55-18-16-54-14-12-41-46-39)43-28(49)21-6-8-23(9-7-21)47(31(52)34(35,36)37)20-22-19-40-27-26(42-22)29(50)45-32(38)44-27;1-32(2,3)50-30(46)25(11-10-24(43)5-4-13-47-15-17-49-18-16-48-14-12-37-42-34)39-28(44)21-6-8-22(9-7-21)35-19-23-20-36-27-26(38-23)29(45)41-31(33)40-27;29-28-36-24-23(26(41)37-28)34-20(17-32-24)16-31-19-5-3-18(4-6-19)25(40)35-22(27(42)43)8-7-21(39)2-1-10-44-12-14-46-15-13-45-11-9-33-38-30;1-16(18(24)28-19(2,3)4)7-8-17(23)6-5-10-25-12-14-27-15-13-26-11-9-21-22-20;1-18(2,3)28-17(24)16(19)7-6-15(23)5-4-9-25-11-13-27-14-12-26-10-8-21-22-20;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;15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23;1-7(5-6-8(11)12)9(13)14-10(2,3)4;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10;;;;;;/h6-9,19,25H,4-5,10-18,20H2,1-3H3,(H,43,49)(H3,38,40,44,45,50);6-9,20,25,35H,4-5,10-19H2,1-3H3,(H,39,44)(H3,33,36,40,41,45);3-6,17,22,31H,1-2,7-16H2,(H,35,40)(H,42,43)(H3,29,32,36,37,41);16H,5-15H2,1-4H3;16H,4-14,19H2,1-3H3;1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21);7H,5-6H2,1-4H3,(H,11,12);1-9H2;6*1H2/t2*25-;22-;2*16-;;;7-;;;;;;;/m00000..0......./s1
InChIKeyHGGRYCYIRAKXTD-YPGHASAGSA-N
XLogP17.84
TPSA1528.55 Ų
H-Bond Donors22
H-Bond Acceptors78
Rotatable Bonds123
Heavy Atoms295
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004279.78
LogP ≤ 517.84
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1078

Analyze 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane with MolForge

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Related Compounds

2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidoyl]oxy-5-[4-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarboximidate;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidate
CID 135960587
CID 157122569
CID 157122569
4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;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;(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;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 157126166
4-(2-carboxyethyl)-4-(octanoylamino)heptanedioic acid;methyl (2S)-8-[2-[14-amino-7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-4,9-dioxotetradecoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-14-(methylamino)-4,9-dioxotetradecoxy]ethoxy]-5-oxooctanoate
CID 157131005
(4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 157200601
(4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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)-2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 157200603
lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(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)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide
CID 157454498
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;methane
CID 157518832
CID 157616668
CID 157616668
lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propylamino]-5-oxopentanoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;(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)-5-[3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;hydroxide
CID 157636963
CID 157756252
CID 157756252
methyl (2S)-8-[2-(2-aminoethoxy)ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-5-oxooctanoate
CID 157784719

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane (CID 167581671) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane is CC(C)(C)OC(=O)[C@@H](N)CCC(=O)CCCOCCOCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)[C@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.CC(C)(C)OC(=O)[C@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.C[C@@H](CCC(=O)CCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C.C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.S.S.S.S.S.S.[N-]=[N+]=NCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.[N-]=[N+]=NCCOCCOCCOCCN.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane?
The InChIKey is HGGRYCYIRAKXTD-YPGHASAGSA-N. The full InChI is InChI=1S/C34H43F3N10O9.C32H44N10O8.C28H36N10O8.C19H35N3O6.C18H34N4O6.C16H11F3N6O4.C14H12N6O3.C10H18O4.C8H18N4O3.6H2S/c1-33(2,3)56-30(51)25(11-10-24(48)5-4-13-53-15-17-55-18-16-54-14-12-41-46-39)43-28(49)21-6-8-23(9-7-21)47(31(52)34(35,36)37)20-22-19-40-27-26(42-22)29(50)45-32(38)44-27;1-32(2,3)50-30(46)25(11-10-24(43)5-4-13-47-15-17-49-18-16-48-14-12-37-42-34)39-28(44)21-6-8-22(9-7-21)35-19-23-20-36-27-26(38-23)29(45)41-31(33)40-27;29-28-36-24-23(26(41)37-28)34-20(17-32-24)16-31-19-5-3-18(4-6-19)25(40)35-22(27(42)43)8-7-21(39)2-1-10-44-12-14-46-15-13-45-11-9-33-38-30;1-16(18(24)28-19(2,3)4)7-8-17(23)6-5-10-25-12-14-27-15-13-26-11-9-21-22-20;1-18(2,3)28-17(24)16(19)7-6-15(23)5-4-9-25-11-13-27-14-12-26-10-8-21-22-20;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;15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23;1-7(5-6-8(11)12)9(13)14-10(2,3)4;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10;;;;;;/h6-9,19,25H,4-5,10-18,20H2,1-3H3,(H,43,49)(H3,38,40,44,45,50);6-9,20,25,35H,4-5,10-19H2,1-3H3,(H,39,44)(H3,33,36,40,41,45);3-6,17,22,31H,1-2,7-16H2,(H,35,40)(H,42,43)(H3,29,32,36,37,41);16H,5-15H2,1-4H3;16H,4-14,19H2,1-3H3;1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21);7H,5-6H2,1-4H3,(H,11,12);1-9H2;6*1H2/t2*25-;22-;2*16-;;;7-;;;;;;;/m00000..0......./s1.
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane has a molecular weight of 4279.78 g/mol, XLogP of 17.84, 123 rotatable bonds, 22 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;tert-butyl (2S)-2-amino-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxooctanoate;tert-butyl (2S)-8-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctanoate;(4S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;sulfane is sourced from PubChem (CID 167581671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).