[2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid

C31H43ClN6O9P2 — CID 176955399

About [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid

[2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 176955399) has the molecular formula C31H43ClN6O9P2 and a molecular weight of 741.12 g/mol. Its IUPAC name is [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

• Compound Name: [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid
• PubChem CID: 176955399
• Molecular Formula: C31H43ClN6O9P2
• Molecular Weight: 741.12 g/mol
• Exact Mass: 740.23
• IUPAC Name: [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid
• SMILES: C#CCOCCOCCOCCOCCNC(=O)C(Nc1nc(Cl)nc2c1cnn2C1CCC(CCP(O)CP(O)O)O1)c1ccccc1
• InChI: InChI=1S/C31H43ClN6O9P2/c1-2-12-43-14-16-45-18-19-46-17-15-44-13-11-33-30(39)27(23-6-4-3-5-7-23)35-28-25-21-34-38(29(25)37-31(32)36-28)26-9-8-24(47-26)10-20-48(40)22-49(41)42/h1,3-7,21,24,26-27,40-42H,8-20,22H2,(H,33,39)(H,35,36,37)
• InChIKey: UDCOVOCYLOEEEZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 191.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.12
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid?

The IUPAC name of [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid (CID 176955399) is [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid.

What is the SMILES notation for [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid?

The canonical SMILES for [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid is C#CCOCCOCCOCCOCCNC(=O)C(Nc1nc(Cl)nc2c1cnn2C1CCC(CCP(O)CP(O)O)O1)c1ccccc1.

What is the InChIKey of [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid?

The InChIKey is UDCOVOCYLOEEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN6O9P2/c1-2-12-43-14-16-45-18-19-46-17-15-44-13-11-33-30(39)27(23-6-4-3-5-7-23)35-28-25-21-34-38(29(25)37-31(32)36-28)26-9-8-24(47-26)10-20-48(40)22-49(41)42/h1,3-7,21,24,26-27,40-42H,8-20,22H2,(H,33,39)(H,35,36,37).

What are the key properties of [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid?

[2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 741.12 g/mol, XLogP of 3.16, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 176955399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).