[(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C53H75ClF3N10O19P — CID 176955497

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCO/N=C2\CCC(CC(=O)N3CCCC4(C3)CN(c3nc(Cl)nc5c3cnn5[C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)C4)C2)nn1)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C53H75ClF3N10O19P/c54-52-59-49(40-28-58-67(50(40)60-52)51-47(71)46(70)43(85-51)31-83-35-87(72,73)74)65-33-53(34-65)5-1-6-64(32-53)44(68)25-36-2-3-38(24-36)62-84-23-22-81-19-18-79-16-17-80-20-21-82-30-39-29-66(63-61-39)7-9-76-11-13-78-15-14-77-12-10-75-8-4-45(69)86-48-41(56)26-37(55)27-42(48)57/h26-29,36,43,46-47,51,70-71H,1-25,30-35H2,(H2,72,73,74)/b62-38+/t36?,43-,46-,47-,51-/m1/s1
InChIKeyBIHCKWGVSMVATH-XFDUTUFYSA-N
MW1279.65 g/mol
LogP2.58
Rot. Bonds39

About [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 176955497) has the molecular formula C53H75ClF3N10O19P and a molecular weight of 1279.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-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-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID176955497
Molecular FormulaC53H75ClF3N10O19P
Molecular Weight1279.65 g/mol
Exact Mass1278.46
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCO/N=C2\CCC(CC(=O)N3CCCC4(C3)CN(c3nc(Cl)nc5c3cnn5[C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)C4)C2)nn1)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C53H75ClF3N10O19P/c54-52-59-49(40-28-58-67(50(40)60-52)51-47(71)46(70)43(85-51)31-83-35-87(72,73)74)65-33-53(34-65)5-1-6-64(32-53)44(68)25-36-2-3-38(24-36)62-84-23-22-81-19-18-79-16-17-80-20-21-82-30-39-29-66(63-61-39)7-9-76-11-13-78-15-14-77-12-10-75-8-4-45(69)86-48-41(56)26-37(55)27-42(48)57/h26-29,36,43,46-47,51,70-71H,1-25,30-35H2,(H2,72,73,74)/b62-38+/t36?,43-,46-,47-,51-/m1/s1
InChIKeyBIHCKWGVSMVATH-XFDUTUFYSA-N
XLogP2.58
TPSA336.04 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.65
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-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-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 176955497) is [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-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-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-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-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCO/N=C2\CCC(CC(=O)N3CCCC4(C3)CN(c3nc(Cl)nc5c3cnn5[C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)C4)C2)nn1)Oc1c(F)cc(F)cc1F.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is BIHCKWGVSMVATH-XFDUTUFYSA-N. The full InChI is InChI=1S/C53H75ClF3N10O19P/c54-52-59-49(40-28-58-67(50(40)60-52)51-47(71)46(70)43(85-51)31-83-35-87(72,73)74)65-33-53(34-65)5-1-6-64(32-53)44(68)25-36-2-3-38(24-36)62-84-23-22-81-19-18-79-16-17-80-20-21-82-30-39-29-66(63-61-39)7-9-76-11-13-78-15-14-77-12-10-75-8-4-45(69)86-48-41(56)26-37(55)27-42(48)57/h26-29,36,43,46-47,51,70-71H,1-25,30-35H2,(H2,72,73,74)/b62-38+/t36?,43-,46-,47-,51-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 1279.65 g/mol, XLogP of 2.58, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[8-[2-[(3E)-3-[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]ethoxyimino]cyclopentyl]acetyl]-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 176955497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).