[[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid

C43H57BF2N11O17P3 — CID 174151437

About [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid

[[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid (PubChem CID 174151437) has the molecular formula C43H57BF2N11O17P3 and a molecular weight of 1141.72 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
• PubChem CID: 174151437
• Molecular Formula: C43H57BF2N11O17P3
• Molecular Weight: 1141.72 g/mol
• Exact Mass: 1141.32
• IUPAC Name: [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
• SMILES: CC1=Cc2c(C)cc(C)n2[B-](F)(F)[NH+]=C(CCC(=O)NCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn([C@H]4CC[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)O4)c(=O)nc3N)c2)C=C1
• InChI: InChI=1S/C43H57BF2N11O17P3/c1-28-10-11-33(53-44(45,46)57-30(3)22-29(2)36(57)21-28)12-14-37(58)50-17-18-51-42(60)31-7-5-9-34(23-31)70-27-39(54-55-48)69-20-19-68-26-38(59)49-16-6-8-32-24-56(43(61)52-41(32)47)40-15-13-35(72-40)25-71-76(64,65)74-77(66,67)73-75(4,62)63/h5,7,9-11,21-24,35,39-40,53H,12-20,25-27H2,1-4H3,(H,49,59)(H,50,58)(H,51,60)(H,62,63)(H,64,65)(H,66,67)(H2,47,52,61)/t35-,39?,40+/m0/s1
• InChIKey: OCYNUQDHFPVQTQ-DXONYRCZSA-N
• XLogP: 2.25
• TPSA: 392.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.72
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?

The IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid (CID 174151437) is [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid.

What is the SMILES notation for [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?

The canonical SMILES for [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid is CC1=Cc2c(C)cc(C)n2[B-](F)(F)[NH+]=C(CCC(=O)NCCNC(=O)c2cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc3cn([C@H]4CC[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)O4)c(=O)nc3N)c2)C=C1.

What is the InChIKey of [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?

The InChIKey is OCYNUQDHFPVQTQ-DXONYRCZSA-N. The full InChI is InChI=1S/C43H57BF2N11O17P3/c1-28-10-11-33(53-44(45,46)57-30(3)22-29(2)36(57)21-28)12-14-37(58)50-17-18-51-42(60)31-7-5-9-34(23-31)70-27-39(54-55-48)69-20-19-68-26-38(59)49-16-6-8-32-24-56(43(61)52-41(32)47)40-15-13-35(72-40)25-71-76(64,65)74-77(66,67)73-75(4,62)63/h5,7,9-11,21-24,35,39-40,53H,12-20,25-27H2,1-4H3,(H,49,59)(H,50,58)(H,51,60)(H,62,63)(H,64,65)(H,66,67)(H2,47,52,61)/t35-,39?,40+/m0/s1.

What are the key properties of [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid?

[[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid has a molecular weight of 1141.72 g/mol, XLogP of 2.25, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid is sourced from PubChem (CID 174151437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).