[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C46H60Cl3F3N8O19P2 — CID 170719486

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170719486) has the molecular formula C46H60Cl3F3N8O19P2 and a molecular weight of 1254.32 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 170719486
• Molecular Formula: C46H60Cl3F3N8O19P2
• Molecular Weight: 1254.32 g/mol
• Exact Mass: 1252.25
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN(Cc2c(Cl)cccc2Cl)c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)nn1)Oc1c(F)cc(F)cc1F
• InChI: InChI=1S/C46H60Cl3F3N8O19P2/c47-34-2-1-3-35(48)33(34)26-58(43-32-24-53-60(44(32)55-46(49)54-43)45-41(63)40(62)38(78-45)28-77-81(67,68)29-80(64,65)66)5-8-70-11-14-73-18-19-75-20-21-76-27-31-25-59(57-56-31)6-9-71-12-15-74-17-16-72-13-10-69-7-4-39(61)79-42-36(51)22-30(50)23-37(42)52/h1-3,22-25,38,40-41,45,62-63H,4-21,26-29H2,(H,67,68)(H2,64,65,66)/t38-,40-,41-,45-/m1/s1
• InChIKey: IPZFRZRVZWRNMK-BHSJWVCQSA-N
• XLogP: 4.09
• TPSA: 331.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.32
LogP ≤ 5	4.09
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170719486) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN(Cc2c(Cl)cccc2Cl)c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)nn1)Oc1c(F)cc(F)cc1F.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is IPZFRZRVZWRNMK-BHSJWVCQSA-N. The full InChI is InChI=1S/C46H60Cl3F3N8O19P2/c47-34-2-1-3-35(48)33(34)26-58(43-32-24-53-60(44(32)55-46(49)54-43)45-41(63)40(62)38(78-45)28-77-81(67,68)29-80(64,65)66)5-8-70-11-14-73-18-19-75-20-21-76-27-31-25-59(57-56-31)6-9-71-12-15-74-17-16-72-13-10-69-7-4-39(61)79-42-36(51)22-30(50)23-37(42)52/h1-3,22-25,38,40-41,45,62-63H,4-21,26-29H2,(H,67,68)(H2,64,65,66)/t38-,40-,41-,45-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1254.32 g/mol, XLogP of 4.09, 39 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-[(2,6-dichlorophenyl)methyl-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170719486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).