[5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate

C63H70N13O17P2+ — CID 158213892

About [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate

[5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 158213892) has the molecular formula C63H70N13O17P2+ and a molecular weight of 1343.27 g/mol. Its IUPAC name is [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 158213892
• Molecular Formula: C63H70N13O17P2+
• Molecular Weight: 1343.27 g/mol
• Exact Mass: 1342.45
• IUPAC Name: [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Cc1cc(C=CC=C2N(c3ccccc3)c3ccccc3C2(C)C)cc(C)[n+]1Cc1ccc(CC(=O)NCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn(C4CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)c2)cc1
• InChI: InChI=1S/C63H69N13O17P2/c1-42-31-46(13-10-21-55-63(3,4)51-19-8-9-20-52(51)76(55)49-16-6-5-7-17-49)32-43(2)74(42)36-45-24-22-44(23-25-45)33-56(77)67-27-28-68-60(79)47-14-11-18-50(34-47)89-40-58(71-73-65)88-30-29-87-39-57(78)66-26-12-15-48-37-75(62(81)70-61(48)80)59-35-53(90-41-69-72-64)54(92-59)38-91-95(85,86)93-94(82,83)84/h5-11,13-14,16-25,31-32,34,37,53-54,58-59H,26-30,33,35-36,38-41H2,1-4H3,(H6-,66,67,68,70,77,78,79,80,81,82,83,84,85,86)/p+1
• InChIKey: ANMQGDQPYIHPSV-UHFFFAOYSA-O
• XLogP: 6.99
• TPSA: 406.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1343.27
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 158213892) is [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate is Cc1cc(C=CC=C2N(c3ccccc3)c3ccccc3C2(C)C)cc(C)[n+]1Cc1ccc(CC(=O)NCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn(C4CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)c2)cc1.

What is the InChIKey of [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is ANMQGDQPYIHPSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H69N13O17P2/c1-42-31-46(13-10-21-55-63(3,4)51-19-8-9-20-52(51)76(55)49-16-6-5-7-17-49)32-43(2)74(42)36-45-24-22-44(23-25-45)33-56(77)67-27-28-68-60(79)47-14-11-18-50(34-47)89-40-58(71-73-65)88-30-29-87-39-57(78)66-26-12-15-48-37-75(62(81)70-61(48)80)59-35-53(90-41-69-72-64)54(92-59)38-91-95(85,86)93-94(82,83)84/h5-11,13-14,16-25,31-32,34,37,53-54,58-59H,26-30,33,35-36,38-41H2,1-4H3,(H6-,66,67,68,70,77,78,79,80,81,82,83,84,85,86)/p+1.

What are the key properties of [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate?

[5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 1343.27 g/mol, XLogP of 6.99, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[4-[[4-[3-(3,3-dimethyl-1-phenylindol-2-ylidene)prop-1-enyl]-2,6-dimethylpyridin-1-ium-1-yl]methyl]phenyl]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 158213892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).