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

C81H127N12Na3O46P4S4 — CID 159313893

About 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

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 (PubChem CID 159313893) has the molecular formula C81H127N12Na3O46P4S4 and a molecular weight of 2326.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159313893
• Molecular Formula: C81H127N12Na3O46P4S4
• Molecular Weight: 2326.08 g/mol
• Exact Mass: 2324.55
• IUPAC Name: 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
• SMILES: COCCN1C(=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(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.NCCOCCOCCOCCOCCC(=O)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C2O)c(=O)nc1N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C58H87N7O30P2S4.C23H43N5O16P2.3Na/c1-58(20-9-35-99(79,80)81)45-37-42(101(85,86)87)16-18-48(45)64(50(58)13-6-12-46-43(11-8-34-98(76,77)78)44-36-41(100(82,83)84)15-17-47(44)63(46)24-27-88-2)23-5-3-4-14-51(66)61-22-26-90-29-31-92-33-32-91-30-28-89-25-19-52(67)60-21-7-10-40-38-65(57(69)62-55(40)59)56-53(68)54(95-97(73,74)75)49(94-56)39-93-96(70,71)72;24-4-7-39-9-11-41-13-12-40-10-8-38-6-3-18(29)26-5-1-2-16-14-28(23(31)27-21(16)25)22-19(30)20(44-46(35,36)37)17(43-22)15-42-45(32,33)34;;;/h6,12-13,15-18,36-38,43,49,53-54,56,68H,3-5,7-11,14,19-35,39H2,1-2H3,(H11-,59,60,61,62,66,67,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87);14,17,19-20,22,30H,1-13,15,24H2,(H,26,29)(H2,25,27,31)(H2,32,33,34)(H2,35,36,37);;;/q;;3*+1/p-3/t43?,49-,53?,54+,56-,58?;17-,19?,20+,22-;;;/m11.../s1
• InChIKey: LAIXQTQLVMDUIS-BDECOOHPSA-K
• XLogP: -11.79
• TPSA: 879.22 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 46
• Rotatable Bonds: 70
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2326.08
LogP ≤ 5	-11.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCN1C(=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(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.NCCOCCOCCOCCOCCC(=O)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C2O)c(=O)nc1N.[Na+].[Na+].[Na+].

What is the InChIKey of 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?

The InChIKey is LAIXQTQLVMDUIS-BDECOOHPSA-K. The full InChI is InChI=1S/C58H87N7O30P2S4.C23H43N5O16P2.3Na/c1-58(20-9-35-99(79,80)81)45-37-42(101(85,86)87)16-18-48(45)64(50(58)13-6-12-46-43(11-8-34-98(76,77)78)44-36-41(100(82,83)84)15-17-47(44)63(46)24-27-88-2)23-5-3-4-14-51(66)61-22-26-90-29-31-92-33-32-91-30-28-89-25-19-52(67)60-21-7-10-40-38-65(57(69)62-55(40)59)56-53(68)54(95-97(73,74)75)49(94-56)39-93-96(70,71)72;24-4-7-39-9-11-41-13-12-40-10-8-38-6-3-18(29)26-5-1-2-16-14-28(23(31)27-21(16)25)22-19(30)20(44-46(35,36)37)17(43-22)15-42-45(32,33)34;;;/h6,12-13,15-18,36-38,43,49,53-54,56,68H,3-5,7-11,14,19-35,39H2,1-2H3,(H11-,59,60,61,62,66,67,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87);14,17,19-20,22,30H,1-13,15,24H2,(H,26,29)(H2,25,27,31)(H2,32,33,34)(H2,35,36,37);;;/q;;3*+1/p-3/t43?,49-,53?,54+,56-,58?;17-,19?,20+,22-;;;/m11.../s1.

What are the key properties of 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?

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 has a molecular weight of 2326.08 g/mol, XLogP of -11.79, 70 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159313893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).