[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

C23H29ClN5O6P — CID 153359155

About [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (PubChem CID 153359155) has the molecular formula C23H29ClN5O6P and a molecular weight of 537.94 g/mol. Its IUPAC name is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
• PubChem CID: 153359155
• Molecular Formula: C23H29ClN5O6P
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.15
• IUPAC Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
• SMILES: O=P(O)(O)C(Cc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C23H29ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33)/t16-,18+,19?,22+/m0/s1
• InChIKey: GOZYZSFNEXHMIC-VGRWEXKDSA-N
• XLogP: 3.25
• TPSA: 151.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?

The IUPAC name of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (CID 153359155) is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?

The canonical SMILES for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is O=P(O)(O)C(Cc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.

What is the InChIKey of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?

The InChIKey is GOZYZSFNEXHMIC-VGRWEXKDSA-N. The full InChI is InChI=1S/C23H29ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33)/t16-,18+,19?,22+/m0/s1.

What are the key properties of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid has a molecular weight of 537.94 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 153359155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).