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

C30H44ClN5O14P2 — CID 170719339

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170719339) has the molecular formula C30H44ClN5O14P2 and a molecular weight of 796.10 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 170719339
• Molecular Formula: C30H44ClN5O14P2
• Molecular Weight: 796.10 g/mol
• Exact Mass: 795.20
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C=CCOCCOCCOCCOCCOc1cccc([C@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C30H44ClN5O14P2/c1-3-7-44-8-9-45-10-11-46-12-13-47-14-15-48-22-6-4-5-21(16-22)20(2)33-27-23-17-32-36(28(23)35-30(31)34-27)29-26(38)25(37)24(50-29)18-49-52(42,43)19-51(39,40)41/h3-6,16-17,20,24-26,29,37-38H,1,7-15,18-19H2,2H3,(H,42,43)(H,33,34,35)(H2,39,40,41)/t20-,24+,25+,26+,29+/m0/s1
• InChIKey: ASPMQFYOIGCHTL-NXMQOMSDSA-N
• XLogP: 2.24
• TPSA: 255.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.10
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170719339) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C=CCOCCOCCOCCOCCOc1cccc([C@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.

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

The InChIKey is ASPMQFYOIGCHTL-NXMQOMSDSA-N. The full InChI is InChI=1S/C30H44ClN5O14P2/c1-3-7-44-8-9-45-10-11-46-12-13-47-14-15-48-22-6-4-5-21(16-22)20(2)33-27-23-17-32-36(28(23)35-30(31)34-27)29-26(38)25(37)24(50-29)18-49-52(42,43)19-51(39,40)41/h3-6,16-17,20,24-26,29,37-38H,1,7-15,18-19H2,2H3,(H,42,43)(H,33,34,35)(H2,39,40,41)/t20-,24+,25+,26+,29+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]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-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 796.10 g/mol, XLogP of 2.24, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-[3-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170719339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).