(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

C86H118N11O27P3S4+2 — CID 72735287

About (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

(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 (PubChem CID 72735287) has the molecular formula C86H118N11O27P3S4+2 and a molecular weight of 1959.13 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 72735287
• Molecular Formula: C86H118N11O27P3S4+2
• Molecular Weight: 1959.13 g/mol
• Exact Mass: 1957.63
• IUPAC Name: (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
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCO[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCC[N+]3=C(/C=C/C=C4/N(CC)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)O)ccc43)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C86H116N11O27P3S4/c1-11-93-66-41-37-58(128(107,108)109)51-62(66)83(3,4)71(93)31-20-17-21-32-73-85(7,8)64-53-60(130(113,114)115)39-43-68(64)95(73)47-26-18-22-35-75(98)88-45-24-13-15-28-49-119-79-70(122-82(78(79)100)97-57-92-77-80(87)90-56-91-81(77)97)55-121-126(103,104)124-127(105,106)123-125(101,102)120-50-29-16-14-25-46-89-76(99)36-23-19-27-48-96-69-44-40-61(131(116,117)118)54-65(69)86(9,10)74(96)34-30-33-72-84(5,6)63-52-59(129(110,111)112)38-42-67(63)94(72)12-2/h17,20-21,30-34,37-44,51-54,56-57,70,78-79,82,100H,11-16,18-19,22-29,35-36,45-50,55H2,1-10H3,(H9-2,87,88,89,90,91,98,99,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118)/p+2/t70-,78-,79-,82-/m1/s1
• InChIKey: UUEDHVSLJQFWAP-RILHNCFKSA-P
• XLogP: 13.10
• TPSA: 545.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.13
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCO[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCC[N+]3=C(/C=C/C=C4/N(CC)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)O)ccc43)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (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?

The InChIKey is UUEDHVSLJQFWAP-RILHNCFKSA-P. The full InChI is InChI=1S/C86H116N11O27P3S4/c1-11-93-66-41-37-58(128(107,108)109)51-62(66)83(3,4)71(93)31-20-17-21-32-73-85(7,8)64-53-60(130(113,114)115)39-43-68(64)95(73)47-26-18-22-35-75(98)88-45-24-13-15-28-49-119-79-70(122-82(78(79)100)97-57-92-77-80(87)90-56-91-81(77)97)55-121-126(103,104)124-127(105,106)123-125(101,102)120-50-29-16-14-25-46-89-76(99)36-23-19-27-48-96-69-44-40-61(131(116,117)118)54-65(69)86(9,10)74(96)34-30-33-72-84(5,6)63-52-59(129(110,111)112)38-42-67(63)94(72)12-2/h17,20-21,30-34,37-44,51-54,56-57,70,78-79,82,100H,11-16,18-19,22-29,35-36,45-50,55H2,1-10H3,(H9-2,87,88,89,90,91,98,99,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118)/p+2/t70-,78-,79-,82-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1959.13 g/mol, XLogP of 13.10, 47 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 72735287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).