[[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C62H66N16O20P3S-3 — CID 140726758

About [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 140726758) has the molecular formula C62H66N16O20P3S-3 and a molecular weight of 1480.29 g/mol. Its IUPAC name is [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 140726758
• Molecular Formula: C62H66N16O20P3S-3
• Molecular Weight: 1480.29 g/mol
• Exact Mass: 1479.36
• IUPAC Name: [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CC1(C)C(/C=C/C=C/C=C2\Cc3ccccc3N2c2ccccc2)=[N+](CCC(=O)NCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn(C4CC(OCN=[N+]=[N-])C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O4)c4ncnc(N)c34)c2)c2ccc(S(N)(=O)=O)cc21
• InChI: InChI=1S/C62H69N16O20P3S/c1-62(2)48-33-47(102(66,89)90)22-23-50(48)76(53(62)21-8-4-7-18-45-31-41-13-9-10-20-49(41)78(45)44-16-5-3-6-17-44)28-24-54(79)68-26-27-69-61(81)42-14-11-19-46(32-42)93-38-56(73-75-65)92-30-29-91-37-55(80)67-25-12-15-43-35-77(60-58(43)59(63)70-39-71-60)57-34-51(94-40-72-74-64)52(96-57)36-95-100(85,86)98-101(87,88)97-99(82,83)84/h3-11,13-14,16-23,32-33,35,39,51-52,56-57H,24-31,34,36-38,40H2,1-2H3,(H10-,63,66,67,68,69,70,71,79,80,81,82,83,84,85,86,87,88,89,90)/p-3
• InChIKey: SJQIBCCYGLHSCF-UHFFFAOYSA-K
• XLogP: 4.34
• TPSA: 525.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.29
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 140726758) is [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CC1(C)C(/C=C/C=C/C=C2\Cc3ccccc3N2c2ccccc2)=[N+](CCC(=O)NCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn(C4CC(OCN=[N+]=[N-])C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O4)c4ncnc(N)c34)c2)c2ccc(S(N)(=O)=O)cc21.

What is the InChIKey of [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is SJQIBCCYGLHSCF-UHFFFAOYSA-K. The full InChI is InChI=1S/C62H69N16O20P3S/c1-62(2)48-33-47(102(66,89)90)22-23-50(48)76(53(62)21-8-4-7-18-45-31-41-13-9-10-20-49(41)78(45)44-16-5-3-6-17-44)28-24-54(79)68-26-27-69-61(81)42-14-11-19-46(32-42)93-38-56(73-75-65)92-30-29-91-37-55(80)67-25-12-15-43-35-77(60-58(43)59(63)70-39-71-60)57-34-51(94-40-72-74-64)52(96-57)36-95-100(85,86)98-101(87,88)97-99(82,83)84/h3-11,13-14,16-23,32-33,35,39,51-52,56-57H,24-31,34,36-38,40H2,1-2H3,(H10-,63,66,67,68,69,70,71,79,80,81,82,83,84,85,86,87,88,89,90)/p-3.

What are the key properties of [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 1480.29 g/mol, XLogP of 4.34, 34 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-[3,3-dimethyl-2-[(1E,3E,5E)-5-(1-phenyl-3H-indol-2-ylidene)penta-1,3-dienyl]-5-sulfamoylindol-1-ium-1-yl]propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 140726758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).