1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C68H86N9O25P3S — CID 163543718

About 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 163543718) has the molecular formula C68H86N9O25P3S and a molecular weight of 1554.46 g/mol. Its IUPAC name is 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 163543718
• Molecular Formula: C68H86N9O25P3S
• Molecular Weight: 1554.46 g/mol
• Exact Mass: 1553.47
• IUPAC Name: 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: C=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)CCCCCN4C(=CC=CC5N(CCCOc6ccc(O)cc6)c6ccccc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)O)ccc54)c3)N=C)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C68H86N9O25P3S/c1-67(2)52-19-9-10-20-54(52)76(34-15-35-95-49-26-24-48(78)25-27-49)58(67)21-13-22-59-68(3,4)53-39-51(106(91,92)93)28-29-55(53)75(59)33-11-7-8-23-60(79)72-31-32-73-64(81)46-16-12-18-50(38-46)97-44-62(70-6)96-37-36-94-43-61(80)71-30-14-17-47-41-77(66(83)74-65(47)82)63-40-56(98-45-69-5)57(100-63)42-99-104(87,88)102-105(89,90)101-103(84,85)86/h9-10,12-13,16,18-22,24-29,38-39,41,56-58,62-63,78H,5-8,11,15,23,30-37,40,42-45H2,1-4H3,(H,71,80)(H,72,79)(H,73,81)(H,87,88)(H,89,90)(H,74,82,83)(H2,84,85,86)(H,91,92,93)
• InChIKey: FDFTXHXPIAWEHH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 463.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.46
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 163543718) is 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is C=NCOC1CC(n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCNC(=O)CCCCCN4C(=CC=CC5N(CCCOc6ccc(O)cc6)c6ccccc6C5(C)C)C(C)(C)c5cc(S(=O)(=O)O)ccc54)c3)N=C)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is FDFTXHXPIAWEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H86N9O25P3S/c1-67(2)52-19-9-10-20-54(52)76(34-15-35-95-49-26-24-48(78)25-27-49)58(67)21-13-22-59-68(3,4)53-39-51(106(91,92)93)28-29-55(53)75(59)33-11-7-8-23-60(79)72-31-32-73-64(81)46-16-12-18-50(38-46)97-44-62(70-6)96-37-36-94-43-61(80)71-30-14-17-47-41-77(66(83)74-65(47)82)63-40-56(98-45-69-5)57(100-63)42-99-104(87,88)102-105(89,90)101-103(84,85)86/h9-10,12-13,16,18-22,24-29,38-39,41,56-58,62-63,78H,5-8,11,15,23,30-37,40,42-45H2,1-4H3,(H,71,80)(H,72,79)(H,73,81)(H,87,88)(H,89,90)(H,74,82,83)(H2,84,85,86)(H,91,92,93).

What are the key properties of 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1554.46 g/mol, XLogP of 6.05, 40 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[3-[2-[2-[2-[3-[1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methylideneamino)methoxy]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(methylideneamino)ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]-2-[3-[1-[3-(4-hydroxyphenoxy)propyl]-3,3-dimethyl-2H-indol-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 163543718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).