[[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

C21H28ClN5O9P2 — CID 155444319

About [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444319) has the molecular formula C21H28ClN5O9P2 and a molecular weight of 591.88 g/mol. Its IUPAC name is [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155444319
• Molecular Formula: C21H28ClN5O9P2
• Molecular Weight: 591.88 g/mol
• Exact Mass: 591.11
• IUPAC Name: [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1ncc2c(N[C@@H](C)c3ccccc3)nc(Cl)nc21
• InChI: InChI=1S/C21H28ClN5O9P2/c1-3-13(10-36-38(34,35)11-37(31,32)33)16(28)17(29)20(30)27-19-15(9-23-27)18(25-21(22)26-19)24-12(2)14-7-5-4-6-8-14/h3-9,12,16-17,20,28-30H,10-11H2,1-2H3,(H,34,35)(H,24,25,26)(H2,31,32,33)/b13-3-/t12-,16+,17+,20+/m0/s1
• InChIKey: AVGJEQUQDKPLOR-BPLKAHLWSA-N
• XLogP: 2.15
• TPSA: 220.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.88
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444319) is [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is C/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1ncc2c(N[C@@H](C)c3ccccc3)nc(Cl)nc21.

What is the InChIKey of [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is AVGJEQUQDKPLOR-BPLKAHLWSA-N. The full InChI is InChI=1S/C21H28ClN5O9P2/c1-3-13(10-36-38(34,35)11-37(31,32)33)16(28)17(29)20(30)27-19-15(9-23-27)18(25-21(22)26-19)24-12(2)14-7-5-4-6-8-14/h3-9,12,16-17,20,28-30H,10-11H2,1-2H3,(H,34,35)(H,24,25,26)(H2,31,32,33)/b13-3-/t12-,16+,17+,20+/m0/s1.

What are the key properties of [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?

[[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 591.88 g/mol, XLogP of 2.15, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2Z,3R,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).