(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

C56H82N7O23P2S2+ — CID 140869654

About (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

(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 (PubChem CID 140869654) has the molecular formula C56H82N7O23P2S2+ and a molecular weight of 1347.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140869654
• Molecular Formula: C56H82N7O23P2S2+
• Molecular Weight: 1347.38 g/mol
• Exact Mass: 1346.44
• IUPAC Name: (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
• SMILES: CCN1/C(=C/C=C/C=C/C2=[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
• InChI: InChI=1S/C56H81N7O23P2S2/c1-6-61-43-20-18-39(89(74,75)76)34-41(43)55(2,3)46(61)15-9-7-10-16-47-56(4,5)42-35-40(90(77,78)79)19-21-44(42)62(47)25-12-8-11-17-48(64)59-24-27-81-29-31-83-33-32-82-30-28-80-26-22-49(65)58-23-13-14-38-36-63(54(67)60-52(38)57)53-50(66)51(86-88(71,72)73)45(85-53)37-84-87(68,69)70/h7,9-10,15-16,18-21,34-36,45,50-51,53,66H,6,8,11-14,17,22-33,37H2,1-5H3,(H9-,57,58,59,60,64,65,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/t45-,50?,51+,53-/m1/s1
• InChIKey: HBENKOVZYJYPIM-PHCQECBJSA-O
• XLogP: 3.24
• TPSA: 434.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.38
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1/C(=C/C=C/C=C/C2=[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.

What is the InChIKey of (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?

The InChIKey is HBENKOVZYJYPIM-PHCQECBJSA-O. The full InChI is InChI=1S/C56H81N7O23P2S2/c1-6-61-43-20-18-39(89(74,75)76)34-41(43)55(2,3)46(61)15-9-7-10-16-47-56(4,5)42-35-40(90(77,78)79)19-21-44(42)62(47)25-12-8-11-17-48(64)59-24-27-81-29-31-83-33-32-82-30-28-80-26-22-49(65)58-23-13-14-38-36-63(54(67)60-52(38)57)53-50(66)51(86-88(71,72)73)45(85-53)37-84-87(68,69)70/h7,9-10,15-16,18-21,34-36,45,50-51,53,66H,6,8,11-14,17,22-33,37H2,1-5H3,(H9-,57,58,59,60,64,65,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/t45-,50?,51+,53-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1347.38 g/mol, XLogP of 3.24, 37 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 140869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).