[1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

C20H28N5O7P — CID 153359024

About [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

[1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (PubChem CID 153359024) has the molecular formula C20H28N5O7P and a molecular weight of 481.45 g/mol. Its IUPAC name is [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
• PubChem CID: 153359024
• Molecular Formula: C20H28N5O7P
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.17
• IUPAC Name: [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
• SMILES: O=P(O)(O)C(CO)OCC1CCC(n2ncc3c(NC4CCCC4)nc(C#CCO)nc32)O1
• InChI: InChI=1S/C20H28N5O7P/c26-9-3-6-16-23-19(22-13-4-1-2-5-13)15-10-21-25(20(15)24-16)17-8-7-14(32-17)12-31-18(11-27)33(28,29)30/h10,13-14,17-18,26-27H,1-2,4-5,7-9,11-12H2,(H,22,23,24)(H2,28,29,30)
• InChIKey: RTMCNOLJDWSOQU-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 172.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The IUPAC name of [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (CID 153359024) is [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

What is the SMILES notation for [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The canonical SMILES for [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is O=P(O)(O)C(CO)OCC1CCC(n2ncc3c(NC4CCCC4)nc(C#CCO)nc32)O1.

What is the InChIKey of [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

The InChIKey is RTMCNOLJDWSOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O7P/c26-9-3-6-16-23-19(22-13-4-1-2-5-13)15-10-21-25(20(15)24-16)17-8-7-14(32-17)12-31-18(11-27)33(28,29)30/h10,13-14,17-18,26-27H,1-2,4-5,7-9,11-12H2,(H,22,23,24)(H2,28,29,30).

What are the key properties of [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?

[1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid has a molecular weight of 481.45 g/mol, XLogP of 0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 153359024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).