[(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C50H67ClF3N8O18P — CID 176955394

About [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 176955394) has the molecular formula C50H67ClF3N8O18P and a molecular weight of 1191.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 176955394
• Molecular Formula: C50H67ClF3N8O18P
• Molecular Weight: 1191.54 g/mol
• Exact Mass: 1190.40
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: N/N=C(\C=N\CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOc1ccc2c(c1)C1(CC2)CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1
• InChI: InChI=1S/C50H67ClF3N8O18P/c51-49-58-46(37-27-57-62(47(37)59-49)48-44(65)43(64)41(79-48)29-77-32-81(66,67)68)61-30-50(31-61)5-3-33-1-2-36(25-38(33)50)78-22-21-75-18-17-73-15-16-74-19-20-76-28-35(60-55)26-56-6-8-70-10-12-72-14-13-71-11-9-69-7-4-42(63)80-45-39(53)23-34(52)24-40(45)54/h1-2,23-27,41,43-44,48,64-65H,3-22,28-32,55H2,(H2,66,67,68)/b56-26+,60-35+/t41-,43-,44-,48-/m1/s1
• InChIKey: NJCRWGSMLCWILM-ANVOGWKUSA-N
• XLogP: 2.27
• TPSA: 323.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.54
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 176955394) is [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is N/N=C(\C=N\CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOc1ccc2c(c1)C1(CC2)CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is NJCRWGSMLCWILM-ANVOGWKUSA-N. The full InChI is InChI=1S/C50H67ClF3N8O18P/c51-49-58-46(37-27-57-62(47(37)59-49)48-44(65)43(64)41(79-48)29-77-32-81(66,67)68)61-30-50(31-61)5-3-33-1-2-36(25-38(33)50)78-22-21-75-18-17-73-15-16-74-19-20-76-28-35(60-55)26-56-6-8-70-10-12-72-14-13-71-11-9-69-7-4-42(63)80-45-39(53)23-34(52)24-40(45)54/h1-2,23-27,41,43-44,48,64-65H,3-22,28-32,55H2,(H2,66,67,68)/b56-26+,60-35+/t41-,43-,44-,48-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 1191.54 g/mol, XLogP of 2.27, 38 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[5-[2-[2-[2-[2-[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]spiro[1,2-dihydroindene-3,3'-azetidine]-1'-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 176955394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).