[(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

C53H74ClF3N11O17P — CID 170719461

About [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 170719461) has the molecular formula C53H74ClF3N11O17P and a molecular weight of 1260.66 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 170719461
• Molecular Formula: C53H74ClF3N11O17P
• Molecular Weight: 1260.66 g/mol
• Exact Mass: 1259.46
• IUPAC Name: [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCCCn2ccc(C(=O)N3CCCC4(C3)CN(c3nc(Cl)nc5c3cnn5[C@@H]3O[C@H](COCP(=O)(O)O)C[C@H]3O)C4)n2)nn1)Oc1c(F)cc(F)cc1F
• InChI: InChI=1S/C53H74ClF3N11O17P/c54-52-59-48(41-31-58-68(49(41)60-52)51-45(69)30-40(84-51)33-83-37-86(72,73)74)65-35-53(36-65)7-3-8-64(34-53)50(71)44-5-10-66(62-44)9-2-1-4-39-32-67(63-61-39)11-13-76-15-17-78-19-21-80-23-25-82-27-26-81-24-22-79-20-18-77-16-14-75-12-6-46(70)85-47-42(56)28-38(55)29-43(47)57/h5,10,28-29,31-32,40,45,51,69H,1-4,6-9,11-27,30,33-37H2,(H2,72,73,74)/t40-,45+,51+/m0/s1
• InChIKey: AJXMVDOPWYOPNS-YFXVFWABSA-N
• XLogP: 3.38
• TPSA: 312.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 170719461) is [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCCCn2ccc(C(=O)N3CCCC4(C3)CN(c3nc(Cl)nc5c3cnn5[C@@H]3O[C@H](COCP(=O)(O)O)C[C@H]3O)C4)n2)nn1)Oc1c(F)cc(F)cc1F.

What is the InChIKey of [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is AJXMVDOPWYOPNS-YFXVFWABSA-N. The full InChI is InChI=1S/C53H74ClF3N11O17P/c54-52-59-48(41-31-58-68(49(41)60-52)51-45(69)30-40(84-51)33-83-37-86(72,73)74)65-35-53(36-65)7-3-8-64(34-53)50(71)44-5-10-66(62-44)9-2-1-4-39-32-67(63-61-39)11-13-76-15-17-78-19-21-80-23-25-82-27-26-81-24-22-79-20-18-77-16-14-75-12-6-46(70)85-47-42(56)28-38(55)29-43(47)57/h5,10,28-29,31-32,40,45,51,69H,1-4,6-9,11-27,30,33-37H2,(H2,72,73,74)/t40-,45+,51+/m0/s1.

What are the key properties of [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 1260.66 g/mol, XLogP of 3.38, 40 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-[6-chloro-4-[8-[1-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]pyrazole-3-carbonyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 170719461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).