potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate

C164H228KN20Na3O81P6S9-2 — CID 158275495

IUPACpotassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc4cn([C@@H]5O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C5O)c(=O)nc4N)cc3C(=O)O)c3cccc(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)CCCCCS(=O)(=O)[O-].[K+].[Na+].[Na+].[Na+]
InChIInChI=1S/C61H91N7O30P2S4.C54H79N7O23P2S2.C49H64N6O28P2S3.K.3Na/c1-60(22-11-37-101(79,80)81)46-39-44(103(85,86)87)17-19-48(46)66(51(60)14-6-4-7-15-52-61(2,23-12-38-102(82,83)84)47-40-45(104(88,89)90)18-20-49(47)67(52)27-30-91-3)26-9-5-8-16-53(69)64-25-29-93-32-34-95-36-35-94-33-31-92-28-21-54(70)63-24-10-13-43-41-68(59(72)65-57(43)62)58-55(71)56(98-100(76,77)78)50(97-58)42-96-99(73,74)75;1-6-59-41-18-16-37(87(72,73)74)32-39(41)53(2,3)44(59)13-10-14-45-54(4,5)40-33-38(88(75,76)77)17-19-42(40)60(45)23-9-7-8-15-46(62)57-22-25-79-27-29-81-31-30-80-28-26-78-24-20-47(63)56-21-11-12-36-34-61(52(65)58-50(36)55)51-48(64)49(84-86(69,70)71)43(83-51)35-82-85(66,67)68;50-35-12-11-33-39(32-7-4-8-37(88(73,74)75)41(32)82-42(33)44(35)86(68,69)24-2-1-3-25-87(70,71)72)31-10-9-29(26-34(31)48(59)60)46(58)53-15-17-77-19-21-79-23-22-78-20-18-76-16-13-38(56)52-14-5-6-30-27-55(49(61)54-45(30)51)47-40(57)43(83-85(65,66)67)36(81-47)28-80-84(62,63)64;;;;/h4,6-7,14-15,17-20,39-41,50,55-56,58,71H,5,8-13,16,21-38,42H2,1-3H3,(H11-,62,63,64,65,69,70,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90);10,13-14,16-19,32-34,43,48-49,51,64H,6-9,11-12,15,20-31,35H2,1-5H3,(H9-,55,56,57,58,62,63,65,66,67,68,69,70,71,72,73,74,75,76,77);4,7-12,26-27,36,40,43,47,50,57H,1-3,5-6,13-25,28H2,(H,52,56)(H,53,58)(H,59,60)(H2,51,54,61)(H2,62,63,64)(H2,65,66,67)(H,70,71,72)(H,73,74,75);;;;/q;;;4*+1/p-6/b;;50-35+;;;;/t50-,55?,56+,58-,60?,61?;43-,48?,49+,51-;36-,40?,43+,47-;;;;/m111..../s1
InChIKeyNTYNOOQZAVREPX-KASYKLSVSA-H
MW4358.20 g/mol
LogP-9.50
Rot. Bonds119

About potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate

potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate (PubChem CID 158275495) has the molecular formula C164H228KN20Na3O81P6S9-2 and a molecular weight of 4358.20 g/mol. Its IUPAC name is potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate.

Molecular Properties

Compound Namepotassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate
PubChem CID158275495
Molecular FormulaC164H228KN20Na3O81P6S9-2
Molecular Weight4358.20 g/mol
Exact Mass4354.96
IUPAC Namepotassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc4cn([C@@H]5O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C5O)c(=O)nc4N)cc3C(=O)O)c3cccc(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)CCCCCS(=O)(=O)[O-].[K+].[Na+].[Na+].[Na+]
InChIInChI=1S/C61H91N7O30P2S4.C54H79N7O23P2S2.C49H64N6O28P2S3.K.3Na/c1-60(22-11-37-101(79,80)81)46-39-44(103(85,86)87)17-19-48(46)66(51(60)14-6-4-7-15-52-61(2,23-12-38-102(82,83)84)47-40-45(104(88,89)90)18-20-49(47)67(52)27-30-91-3)26-9-5-8-16-53(69)64-25-29-93-32-34-95-36-35-94-33-31-92-28-21-54(70)63-24-10-13-43-41-68(59(72)65-57(43)62)58-55(71)56(98-100(76,77)78)50(97-58)42-96-99(73,74)75;1-6-59-41-18-16-37(87(72,73)74)32-39(41)53(2,3)44(59)13-10-14-45-54(4,5)40-33-38(88(75,76)77)17-19-42(40)60(45)23-9-7-8-15-46(62)57-22-25-79-27-29-81-31-30-80-28-26-78-24-20-47(63)56-21-11-12-36-34-61(52(65)58-50(36)55)51-48(64)49(84-86(69,70)71)43(83-51)35-82-85(66,67)68;50-35-12-11-33-39(32-7-4-8-37(88(73,74)75)41(32)82-42(33)44(35)86(68,69)24-2-1-3-25-87(70,71)72)31-10-9-29(26-34(31)48(59)60)46(58)53-15-17-77-19-21-79-23-22-78-20-18-76-16-13-38(56)52-14-5-6-30-27-55(49(61)54-45(30)51)47-40(57)43(83-85(65,66)67)36(81-47)28-80-84(62,63)64;;;;/h4,6-7,14-15,17-20,39-41,50,55-56,58,71H,5,8-13,16,21-38,42H2,1-3H3,(H11-,62,63,64,65,69,70,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90);10,13-14,16-19,32-34,43,48-49,51,64H,6-9,11-12,15,20-31,35H2,1-5H3,(H9-,55,56,57,58,62,63,65,66,67,68,69,70,71,72,73,74,75,76,77);4,7-12,26-27,36,40,43,47,50,57H,1-3,5-6,13-25,28H2,(H,52,56)(H,53,58)(H,59,60)(H2,51,54,61)(H2,62,63,64)(H2,65,66,67)(H,70,71,72)(H,73,74,75);;;;/q;;;4*+1/p-6/b;;50-35+;;;;/t50-,55?,56+,58-,60?,61?;43-,48?,49+,51-;36-,40?,43+,47-;;;;/m111..../s1
InChIKeyNTYNOOQZAVREPX-KASYKLSVSA-H
XLogP-9.50
TPSA1544.79 Ų
H-Bond Donors26
H-Bond Acceptors80
Rotatable Bonds119
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004358.20
LogP ≤ 5-9.50
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1080

Analyze potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 140869646
(2E)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 140869654
5-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-imino-5-sulfo-4-(5-sulfopentylsulfonyl)xanthen-9-yl]benzoic acid
CID 158275496
trisodium;[(2R,3R,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[3-[1-(2-methoxyethyl)-5-sulfonato-3-(3-sulfonatopropyl)-3H-indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 159313893
(2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 72735287
(2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 72735637
3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate
CID 139310562
1-(5-carboxypentyl)-2-[5-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 148710424
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate
CID 140616163
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 118876356
1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 163541101
1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonate
CID 159038815

Frequently Asked Questions

What is the IUPAC name of potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate?
The IUPAC name of potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate (CID 158275495) is potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate.
What is the SMILES notation for potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate?
The canonical SMILES for potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.COCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCc3cn([C@@H]4O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C4O)c(=O)nc3N)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc4cn([C@@H]5O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C5O)c(=O)nc4N)cc3C(=O)O)c3cccc(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)CCCCCS(=O)(=O)[O-].[K+].[Na+].[Na+].[Na+].
What is the InChIKey of potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate?
The InChIKey is NTYNOOQZAVREPX-KASYKLSVSA-H. The full InChI is InChI=1S/C61H91N7O30P2S4.C54H79N7O23P2S2.C49H64N6O28P2S3.K.3Na/c1-60(22-11-37-101(79,80)81)46-39-44(103(85,86)87)17-19-48(46)66(51(60)14-6-4-7-15-52-61(2,23-12-38-102(82,83)84)47-40-45(104(88,89)90)18-20-49(47)67(52)27-30-91-3)26-9-5-8-16-53(69)64-25-29-93-32-34-95-36-35-94-33-31-92-28-21-54(70)63-24-10-13-43-41-68(59(72)65-57(43)62)58-55(71)56(98-100(76,77)78)50(97-58)42-96-99(73,74)75;1-6-59-41-18-16-37(87(72,73)74)32-39(41)53(2,3)44(59)13-10-14-45-54(4,5)40-33-38(88(75,76)77)17-19-42(40)60(45)23-9-7-8-15-46(62)57-22-25-79-27-29-81-31-30-80-28-26-78-24-20-47(63)56-21-11-12-36-34-61(52(65)58-50(36)55)51-48(64)49(84-86(69,70)71)43(83-51)35-82-85(66,67)68;50-35-12-11-33-39(32-7-4-8-37(88(73,74)75)41(32)82-42(33)44(35)86(68,69)24-2-1-3-25-87(70,71)72)31-10-9-29(26-34(31)48(59)60)46(58)53-15-17-77-19-21-79-23-22-78-20-18-76-16-13-38(56)52-14-5-6-30-27-55(49(61)54-45(30)51)47-40(57)43(83-85(65,66)67)36(81-47)28-80-84(62,63)64;;;;/h4,6-7,14-15,17-20,39-41,50,55-56,58,71H,5,8-13,16,21-38,42H2,1-3H3,(H11-,62,63,64,65,69,70,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90);10,13-14,16-19,32-34,43,48-49,51,64H,6-9,11-12,15,20-31,35H2,1-5H3,(H9-,55,56,57,58,62,63,65,66,67,68,69,70,71,72,73,74,75,76,77);4,7-12,26-27,36,40,43,47,50,57H,1-3,5-6,13-25,28H2,(H,52,56)(H,53,58)(H,59,60)(H2,51,54,61)(H2,62,63,64)(H2,65,66,67)(H,70,71,72)(H,73,74,75);;;;/q;;;4*+1/p-6/b;;50-35+;;;;/t50-,55?,56+,58-,60?,61?;43-,48?,49+,51-;36-,40?,43+,47-;;;;/m111..../s1.
What are the key properties of potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate?
potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate has a molecular weight of 4358.20 g/mol, XLogP of -9.50, 119 rotatable bonds, 26 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;trisodium;2-[3-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;2-[5-[1-[6-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate;9-[4-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,4R,5R)-3-hydroxy-4-phosphonooxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-imino-5-(5-sulfonatopentylsulfonyl)xanthene-4-sulfonate is sourced from PubChem (CID 158275495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).