bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate

C155H197N20O69P9S5-12 — CID 160710518

IUPACbis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate
SMILESCCN1/C(=C/C=C/C2=[N+](CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCCCC(=O)NC/C=C/c2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c2cc(S(=O)(=O)[O-])ccc21.CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)[O-])ccc21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)[O-])ccc21.NCCCCCC(=O)NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.NCCCCCC(=O)NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C48H65N6O22P3S2.C37H43N3O7S.C34H39N3O10S2.2C18H31N4O15P3/c1-6-52-36-21-19-32(80-74-73-60)26-34(36)47(3,4)40(52)15-11-16-41-48(5,35-27-33(81(68,69)70)20-22-37(35)53(41)7-2)23-12-18-43(57)49-24-10-8-9-17-42(56)50-25-13-14-31-29-54(46(59)51-45(31)58)44-28-38(55)39(72-44)30-71-78(64,65)76-79(66,67)75-77(61,62)63;1-7-38-29-18-16-25(3)23-27(29)36(4,5)31(38)13-10-9-11-14-32-37(6,22-12-15-35(43)47-40-33(41)20-21-34(40)42)28-24-26(48(44,45)46)17-19-30(28)39(32)8-2;1-6-35-26-15-13-22(48-47-46-41)20-24(26)33(3,4)28(35)10-8-11-29-34(5,19-9-12-32(40)45-37-30(38)17-18-31(37)39)25-21-23(49(42,43)44)14-16-27(25)36(29)7-2;2*19-7-3-1-2-6-15(24)20-8-4-5-12-10-22(18(26)21-17(12)25)16-9-13(23)14(35-16)11-34-39(30,31)37-40(32,33)36-38(27,28)29/h11,13-16,19-22,26-27,29,38-39,44,55H,6-10,12,17-18,23-25,28,30H2,1-5H3,(H8-,49,50,51,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);9-11,13-14,16-19,23-24H,7-8,12,15,20-22H2,1-6H3;8,10-11,13-16,20-21H,6-7,9,12,17-19H2,1-5H3,(H-,41,42,43,44);2*4-5,10,13-14,16,23H,1-3,6-9,11,19H2,(H,20,24)(H,30,31)(H,32,33)(H,21,25,26)(H2,27,28,29)/p-12/b14-13+;;;2*5-4+/t38-,39-,44-,48?;;;2*13-,14-,16-/m1..11/s1
InChIKeyRRUIFJYYVOPZGB-KWKWFFHCSA-B
MW3883.45 g/mol
LogP6.11
Rot. Bonds85

About bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate

bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate (PubChem CID 160710518) has the molecular formula C155H197N20O69P9S5-12 and a molecular weight of 3883.45 g/mol. Its IUPAC name is bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate.

Molecular Properties

Compound Namebis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate
PubChem CID160710518
Molecular FormulaC155H197N20O69P9S5-12
Molecular Weight3883.45 g/mol
Exact Mass3880.88
IUPAC Namebis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate
SMILESCCN1/C(=C/C=C/C2=[N+](CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCCCC(=O)NC/C=C/c2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c2cc(S(=O)(=O)[O-])ccc21.CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)[O-])ccc21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)[O-])ccc21.NCCCCCC(=O)NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.NCCCCCC(=O)NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C48H65N6O22P3S2.C37H43N3O7S.C34H39N3O10S2.2C18H31N4O15P3/c1-6-52-36-21-19-32(80-74-73-60)26-34(36)47(3,4)40(52)15-11-16-41-48(5,35-27-33(81(68,69)70)20-22-37(35)53(41)7-2)23-12-18-43(57)49-24-10-8-9-17-42(56)50-25-13-14-31-29-54(46(59)51-45(31)58)44-28-38(55)39(72-44)30-71-78(64,65)76-79(66,67)75-77(61,62)63;1-7-38-29-18-16-25(3)23-27(29)36(4,5)31(38)13-10-9-11-14-32-37(6,22-12-15-35(43)47-40-33(41)20-21-34(40)42)28-24-26(48(44,45)46)17-19-30(28)39(32)8-2;1-6-35-26-15-13-22(48-47-46-41)20-24(26)33(3,4)28(35)10-8-11-29-34(5,19-9-12-32(40)45-37-30(38)17-18-31(37)39)25-21-23(49(42,43)44)14-16-27(25)36(29)7-2;2*19-7-3-1-2-6-15(24)20-8-4-5-12-10-22(18(26)21-17(12)25)16-9-13(23)14(35-16)11-34-39(30,31)37-40(32,33)36-38(27,28)29/h11,13-16,19-22,26-27,29,38-39,44,55H,6-10,12,17-18,23-25,28,30H2,1-5H3,(H8-,49,50,51,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);9-11,13-14,16-19,23-24H,7-8,12,15,20-22H2,1-6H3;8,10-11,13-16,20-21H,6-7,9,12,17-19H2,1-5H3,(H-,41,42,43,44);2*4-5,10,13-14,16,23H,1-3,6-9,11,19H2,(H,20,24)(H,30,31)(H,32,33)(H,21,25,26)(H2,27,28,29)/p-12/b14-13+;;;2*5-4+/t38-,39-,44-,48?;;;2*13-,14-,16-/m1..11/s1
InChIKeyRRUIFJYYVOPZGB-KWKWFFHCSA-B
XLogP6.11
TPSA1329.91 Ų
H-Bond Donors14
H-Bond Acceptors77
Rotatable Bonds85
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003883.45
LogP ≤ 56.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1077

Analyze bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate with MolForge

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Related Compounds

tetralithium;[[5-[5-[(E)-3-[6-[3-[1-ethyl-2-[5-[1-ethyl-3-methyl-5-oxidoperoxysulfanyl-3-(3-oxidoperoxysulfanylpropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate
CID 159855648
2-[3-[1-[6-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 171337520
2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90802134
(2,5-dioxopyrrolidin-1-yl) 6-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoate;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 163511360
2-[3-[1-[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 171363548
2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate;methane;triethylazanium
CID 161083713
1-[6-[[(E)-3-[1-[3,4-dihydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-2-[3-(1-ethyl-5-methoxycarbonylpyridin-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 161381785
(2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate
CID 59399974
(2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 24815609
(2E)-2-[(2E,4E)-5-[1-[6-[2-[(3R)-3-[2-[3-[[(2R)-4-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 58852845
(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 176519180
1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 91457292

Frequently Asked Questions

What is the IUPAC name of bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate?
The IUPAC name of bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate (CID 160710518) is bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate.
What is the SMILES notation for bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate?
The canonical SMILES for bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(CCCC(=O)NCCCCCC(=O)NC/C=C/c2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c2cc(S(=O)(=O)[O-])ccc21.CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)[O-])ccc21.CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)[O-])ccc21.NCCCCCC(=O)NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.NCCCCCC(=O)NC/C=C/c1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH]c1=O.
What is the InChIKey of bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate?
The InChIKey is RRUIFJYYVOPZGB-KWKWFFHCSA-B. The full InChI is InChI=1S/C48H65N6O22P3S2.C37H43N3O7S.C34H39N3O10S2.2C18H31N4O15P3/c1-6-52-36-21-19-32(80-74-73-60)26-34(36)47(3,4)40(52)15-11-16-41-48(5,35-27-33(81(68,69)70)20-22-37(35)53(41)7-2)23-12-18-43(57)49-24-10-8-9-17-42(56)50-25-13-14-31-29-54(46(59)51-45(31)58)44-28-38(55)39(72-44)30-71-78(64,65)76-79(66,67)75-77(61,62)63;1-7-38-29-18-16-25(3)23-27(29)36(4,5)31(38)13-10-9-11-14-32-37(6,22-12-15-35(43)47-40-33(41)20-21-34(40)42)28-24-26(48(44,45)46)17-19-30(28)39(32)8-2;1-6-35-26-15-13-22(48-47-46-41)20-24(26)33(3,4)28(35)10-8-11-29-34(5,19-9-12-32(40)45-37-30(38)17-18-31(37)39)25-21-23(49(42,43)44)14-16-27(25)36(29)7-2;2*19-7-3-1-2-6-15(24)20-8-4-5-12-10-22(18(26)21-17(12)25)16-9-13(23)14(35-16)11-34-39(30,31)37-40(32,33)36-38(27,28)29/h11,13-16,19-22,26-27,29,38-39,44,55H,6-10,12,17-18,23-25,28,30H2,1-5H3,(H8-,49,50,51,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);9-11,13-14,16-19,23-24H,7-8,12,15,20-22H2,1-6H3;8,10-11,13-16,20-21H,6-7,9,12,17-19H2,1-5H3,(H-,41,42,43,44);2*4-5,10,13-14,16,23H,1-3,6-9,11,19H2,(H,20,24)(H,30,31)(H,32,33)(H,21,25,26)(H2,27,28,29)/p-12/b14-13+;;;2*5-4+/t38-,39-,44-,48?;;;2*13-,14-,16-/m1..11/s1.
What are the key properties of bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate?
bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate has a molecular weight of 3883.45 g/mol, XLogP of 6.11, 85 rotatable bonds, 14 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for bis([[[(2R,3R,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate);(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate;(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonate;(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl)prop-2-enylidene]-3-[4-[[6-[[(E)-3-[1-[(2R,4R,5R)-4-hydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 160710518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).