[[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C44H52BF2N10O19P3-4 — CID 58108334

About [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 58108334) has the molecular formula C44H52BF2N10O19P3-4 and a molecular weight of 1166.68 g/mol. Its IUPAC name is [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 58108334
• Molecular Formula: C44H52BF2N10O19P3-4
• Molecular Weight: 1166.68 g/mol
• Exact Mass: 1166.27
• IUPAC Name: [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CCOC1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)c3)N=[N+]=[N-])c(N)nc2=O)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
• InChI: InChI=1S/C44H56BF2N10O19P3/c1-4-70-37-23-41(74-38(37)25-73-78(65,66)76-79(67,68)75-77(62,63)64)55-24-31(42(48)52-44(55)61)9-6-16-50-39(59)26-69-18-19-71-40(53-54-49)27-72-35-11-5-8-30(21-35)43(60)51-17-7-10-34(58)15-14-32-12-13-33-22-36-28(2)20-29(3)56(36)45(46,47)57(32)33/h5,8,11-13,20-22,24,37-38,40-41H,4,7,10,14-19,23,25-27H2,1-3H3,(H,50,59)(H,51,60)(H,65,66)(H,67,68)(H2,48,52,61)(H2,62,63,64)/p-4/t37?,38-,40?,41-/m1/s1
• InChIKey: AAWWLIUITMHJRA-UXVPMHSASA-J
• XLogP: 1.13
• TPSA: 410.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.68
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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 [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 58108334) is [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CCOC1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)c3)N=[N+]=[N-])c(N)nc2=O)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].

What is the InChIKey of [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is AAWWLIUITMHJRA-UXVPMHSASA-J. The full InChI is InChI=1S/C44H56BF2N10O19P3/c1-4-70-37-23-41(74-38(37)25-73-78(65,66)76-79(67,68)75-77(62,63)64)55-24-31(42(48)52-44(55)61)9-6-16-50-39(59)26-69-18-19-71-40(53-54-49)27-72-35-11-5-8-30(21-35)43(60)51-17-7-10-34(58)15-14-32-12-13-33-22-36-28(2)20-29(3)56(36)45(46,47)57(32)33/h5,8,11-13,20-22,24,37-38,40-41H,4,7,10,14-19,23,25-27H2,1-3H3,(H,50,59)(H,51,60)(H,65,66)(H,67,68)(H2,48,52,61)(H2,62,63,64)/p-4/t37?,38-,40?,41-/m1/s1.

What are the key properties of [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 1166.68 g/mol, XLogP of 1.13, 29 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 58108334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).