[[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid

C19H25ClFN5O8P2 — CID 155463751

About [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155463751) has the molecular formula C19H25ClFN5O8P2 and a molecular weight of 567.84 g/mol. Its IUPAC name is [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155463751
• Molecular Formula: C19H25ClFN5O8P2
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.09
• IUPAC Name: [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)n1ncc2c(N[C@@H](C)c3ccccc3)nc(Cl)nc21
• InChI: InChI=1S/C19H25ClFN5O8P2/c1-11(12-6-4-3-5-7-12)23-17-13-8-22-26(18(13)25-19(20)24-17)16(21)15(27)14(33-2)9-34-36(31,32)10-35(28,29)30/h3-8,11,14-16,27H,9-10H2,1-2H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t11-,14+,15+,16+/m0/s1
• InChIKey: OPUTXKXHUXPOSH-AEAUEXCSSA-N
• XLogP: 2.83
• TPSA: 189.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155463751) is [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid is CO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)n1ncc2c(N[C@@H](C)c3ccccc3)nc(Cl)nc21.

What is the InChIKey of [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is OPUTXKXHUXPOSH-AEAUEXCSSA-N. The full InChI is InChI=1S/C19H25ClFN5O8P2/c1-11(12-6-4-3-5-7-12)23-17-13-8-22-26(18(13)25-19(20)24-17)16(21)15(27)14(33-2)9-34-36(31,32)10-35(28,29)30/h3-8,11,14-16,27H,9-10H2,1-2H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t11-,14+,15+,16+/m0/s1.

What are the key properties of [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 567.84 g/mol, XLogP of 2.83, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S)-4-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155463751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).