[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid

C44H66ClN8O16P — CID 176955326

IUPAC[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
SMILESO=CCCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCOc2ccc(C3CN(c4nc(Cl)nc5c4cnn5C4CCC(COC(CO)(CO)P(O)O)O4)C3)cc2)nn1
InChIInChI=1S/C44H66ClN8O16P/c45-43-47-41(39-26-46-53(42(39)48-43)40-7-6-38(69-40)31-68-44(32-55,33-56)70(57)58)51-27-35(28-51)34-2-4-37(5-3-34)67-25-24-65-21-20-63-18-19-64-22-23-66-30-36-29-52(50-49-36)8-11-60-13-15-62-17-16-61-14-12-59-10-1-9-54/h2-5,9,26,29,35,38,40,55-58H,1,6-8,10-25,27-28,30-33H2
InChIKeyVHPVSSSIBNCNHK-UHFFFAOYSA-N
MW1029.48 g/mol
LogP1.65
Rot. Bonds39

About [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid

[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid (PubChem CID 176955326) has the molecular formula C44H66ClN8O16P and a molecular weight of 1029.48 g/mol. Its IUPAC name is [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid.

Molecular Properties

Compound Name[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
PubChem CID176955326
Molecular FormulaC44H66ClN8O16P
Molecular Weight1029.48 g/mol
Exact Mass1028.40
IUPAC Name[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
SMILESO=CCCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCOc2ccc(C3CN(c4nc(Cl)nc5c4cnn5C4CCC(COC(CO)(CO)P(O)O)O4)C3)cc2)nn1
InChIInChI=1S/C44H66ClN8O16P/c45-43-47-41(39-26-46-53(42(39)48-43)40-7-6-38(69-40)31-68-44(32-55,33-56)70(57)58)51-27-35(28-51)34-2-4-37(5-3-34)67-25-24-65-21-20-63-18-19-64-22-23-66-30-36-29-52(50-49-36)8-11-60-13-15-62-17-16-61-14-12-59-10-1-9-54/h2-5,9,26,29,35,38,40,55-58H,1,6-8,10-25,27-28,30-33H2
InChIKeyVHPVSSSIBNCNHK-UHFFFAOYSA-N
XLogP1.65
TPSA277.07 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.48
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
The IUPAC name of [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid (CID 176955326) is [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid.
What is the SMILES notation for [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
The canonical SMILES for [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid is O=CCCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCOc2ccc(C3CN(c4nc(Cl)nc5c4cnn5C4CCC(COC(CO)(CO)P(O)O)O4)C3)cc2)nn1.
What is the InChIKey of [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
The InChIKey is VHPVSSSIBNCNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66ClN8O16P/c45-43-47-41(39-26-46-53(42(39)48-43)40-7-6-38(69-40)31-68-44(32-55,33-56)70(57)58)51-27-35(28-51)34-2-4-37(5-3-34)67-25-24-65-21-20-63-18-19-64-22-23-66-30-36-29-52(50-49-36)8-11-60-13-15-62-17-16-61-14-12-59-10-1-9-54/h2-5,9,26,29,35,38,40,55-58H,1,6-8,10-25,27-28,30-33H2.
What are the key properties of [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid has a molecular weight of 1029.48 g/mol, XLogP of 1.65, 39 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid is sourced from PubChem (CID 176955326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).