[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid

C19H29ClN5O5P — CID 155023178

About [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid

[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 155023178) has the molecular formula C19H29ClN5O5P and a molecular weight of 473.90 g/mol. Its IUPAC name is [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 155023178
• Molecular Formula: C19H29ClN5O5P
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.16
• IUPAC Name: [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
• SMILES: O=P(O)(O)COC[C@@H]1CC[C@@H](Cn2ncc3c(NC4CCCCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C19H29ClN5O5P/c20-19-23-17(22-13-5-3-1-2-4-6-13)16-9-21-25(18(16)24-19)10-14-7-8-15(30-14)11-29-12-31(26,27)28/h9,13-15H,1-8,10-12H2,(H,22,23,24)(H2,26,27,28)/t14-,15-/m0/s1
• InChIKey: MEEIOMMTHHESRL-GJZGRUSLSA-N
• XLogP: 3.31
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid (CID 155023178) is [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@@H]1CC[C@@H](Cn2ncc3c(NC4CCCCCC4)nc(Cl)nc32)O1.

What is the InChIKey of [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is MEEIOMMTHHESRL-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29ClN5O5P/c20-19-23-17(22-13-5-3-1-2-4-6-13)16-9-21-25(18(16)24-19)10-14-7-8-15(30-14)11-29-12-31(26,27)28/h9,13-15H,1-8,10-12H2,(H,22,23,24)(H2,26,27,28)/t14-,15-/m0/s1.

What are the key properties of [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid?

[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 473.90 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 155023178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).