[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

C41H58ClF3N8O18PS+ — CID 170719337

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESNN=C(/C=N/CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCS(=O)(=O)C1CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C41H57ClF3N8O18PS/c42-41-49-38(30-22-48-53(39(30)50-41)40-36(56)35(55)33(70-40)26-69-72(57)58)52-23-29(24-52)73(59,60)18-17-67-14-13-65-11-12-66-15-16-68-25-28(51-46)21-47-2-4-62-6-8-64-10-9-63-7-5-61-3-1-34(54)71-37-31(44)19-27(43)20-32(37)45/h19-22,29,33,35-36,40,55-56H,1-18,23-26H2,(H2-,46,47,57,58)/p+1/t33-,35-,36-,40-/m1/s1
InChIKeyVKOYKCNIDLKFDY-MUMPVVMASA-O
MW1106.44 g/mol
LogP0.30
Rot. Bonds37

About [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 170719337) has the molecular formula C41H58ClF3N8O18PS+ and a molecular weight of 1106.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
PubChem CID170719337
Molecular FormulaC41H58ClF3N8O18PS+
Molecular Weight1106.44 g/mol
Exact Mass1105.30
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESNN=C(/C=N/CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCS(=O)(=O)C1CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C41H57ClF3N8O18PS/c42-41-49-38(30-22-48-53(39(30)50-41)40-36(56)35(55)33(70-40)26-69-72(57)58)52-23-29(24-52)73(59,60)18-17-67-14-13-65-11-12-66-15-16-68-25-28(51-46)21-47-2-4-62-6-8-64-10-9-63-7-5-61-3-1-34(54)71-37-31(44)19-27(43)20-32(37)45/h19-22,29,33,35-36,40,55-56H,1-18,23-26H2,(H2-,46,47,57,58)/p+1/t33-,35-,36-,40-/m1/s1
InChIKeyVKOYKCNIDLKFDY-MUMPVVMASA-O
XLogP0.30
TPSA328.08 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.44
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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'}

Analyze [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 170719337) is [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is NN=C(/C=N/CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCS(=O)(=O)C1CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is VKOYKCNIDLKFDY-MUMPVVMASA-O. The full InChI is InChI=1S/C41H57ClF3N8O18PS/c42-41-49-38(30-22-48-53(39(30)50-41)40-36(56)35(55)33(70-40)26-69-72(57)58)52-23-29(24-52)73(59,60)18-17-67-14-13-65-11-12-66-15-16-68-25-28(51-46)21-47-2-4-62-6-8-64-10-9-63-7-5-61-3-1-34(54)71-37-31(44)19-27(43)20-32(37)45/h19-22,29,33,35-36,40,55-56H,1-18,23-26H2,(H2-,46,47,57,58)/p+1/t33-,35-,36-,40-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 1106.44 g/mol, XLogP of 0.30, 37 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[3-[2-[2-[2-[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]propoxy]ethoxy]ethoxy]ethoxy]ethylsulfonyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 170719337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).