[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C36H52ClN7O15P2 — CID 176955580

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 176955580) has the molecular formula C36H52ClN7O15P2 and a molecular weight of 920.25 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-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-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 176955580
• Molecular Formula: C36H52ClN7O15P2
• Molecular Weight: 920.25 g/mol
• Exact Mass: 919.27
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C=CCOCCOCCOCCOCCC(=O)N1CCC(NC(=O)[C@H](Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c2ccccc2)CC1
• InChI: InChI=1S/C36H52ClN7O15P2/c1-2-13-54-15-17-56-19-20-57-18-16-55-14-10-28(45)43-11-8-25(9-12-43)39-34(48)29(24-6-4-3-5-7-24)40-32-26-21-38-44(33(26)42-36(37)41-32)35-31(47)30(46)27(59-35)22-58-61(52,53)23-60(49,50)51/h2-7,21,25,27,29-31,35,46-47H,1,8-20,22-23H2,(H,39,48)(H,52,53)(H,40,41,42)(H2,49,50,51)/t27-,29-,30-,31-,35-/m1/s1
• InChIKey: IMTQGUKDOTYYOQ-JVMUSOSZSA-N
• XLogP: 1.34
• TPSA: 295.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.25
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-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-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 176955580) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-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-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-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-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C=CCOCCOCCOCCOCCC(=O)N1CCC(NC(=O)[C@H](Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c2ccccc2)CC1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is IMTQGUKDOTYYOQ-JVMUSOSZSA-N. The full InChI is InChI=1S/C36H52ClN7O15P2/c1-2-13-54-15-17-56-19-20-57-18-16-55-14-10-28(45)43-11-8-25(9-12-43)39-34(48)29(24-6-4-3-5-7-24)40-32-26-21-38-44(33(26)42-36(37)41-32)35-31(47)30(46)27(59-35)22-58-61(52,53)23-60(49,50)51/h2-7,21,25,27,29-31,35,46-47H,1,8-20,22-23H2,(H,39,48)(H,52,53)(H,40,41,42)(H2,49,50,51)/t27-,29-,30-,31-,35-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 920.25 g/mol, XLogP of 1.34, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2-oxo-1-phenyl-2-[[1-[3-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 176955580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).